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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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/HIF1A-1294007a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIF1A-1294007a/inputs/seq.fa: 2
curr_seq: _CGUUGUGAGUGGUAUUAUUUU_
curr_seq: _AAUAAUACCACUCACAACGUA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUUGUGAGUGGUAUUAUUUU
chainId: B, chainSeq: AAUAAUACCACUCACAACGUA
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: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 648.357381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 648.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.293565 (E_RNA)
where:
Base-Base interactions energy: -1.078
where: short stacking energy: -1.078
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 748.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.055 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -340.569933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.569933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.136419 (E_RNA)
where:
Base-Base interactions energy: -247.519
where: short stacking energy: -87.988
Base-Backbone interact. energy: -0.125
local terms energy: -101.491610
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -28.413
flat angles P-C4'-P energy: -6.314
tors. eta vs tors. theta energy: -16.740
Dist. restrs. and SS energy: 8.566 (S_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: -324.532285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.532285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.935902 (E_RNA)
where:
Base-Base interactions energy: -214.477
where: short stacking energy: -59.222
Base-Backbone interact. energy: -1.593
local terms energy: -116.371374
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -25.720
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -18.498
Dist. restrs. and SS energy: 7.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -321.828015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.828015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.407805 (E_RNA)
where:
Base-Base interactions energy: -222.862
where: short stacking energy: -67.755
Base-Backbone interact. energy: -0.259
local terms energy: -105.984959
where:
bonds (distance) C4'-P energy: -14.677
bonds (distance) P-C4' energy: -31.473
flat angles C4'-P-C4' energy: -21.724
flat angles P-C4'-P energy: -17.274
tors. eta vs tors. theta energy: -20.838
Dist. restrs. and SS energy: 6.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -299.597036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.597036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.430977 (E_RNA)
where:
Base-Base interactions energy: -206.375
where: short stacking energy: -77.076
Base-Backbone interact. energy: -0.872
local terms energy: -105.407312
where:
bonds (distance) C4'-P energy: -16.589
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -23.920
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -24.022
Dist. restrs. and SS energy: 11.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -304.823593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.823593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.357590 (E_RNA)
where:
Base-Base interactions energy: -215.331
where: short stacking energy: -83.661
Base-Backbone interact. energy: -0.147
local terms energy: -104.878747
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -22.285
flat angles C4'-P-C4' energy: -23.816
flat angles P-C4'-P energy: -14.036
tors. eta vs tors. theta energy: -20.121
Dist. restrs. and SS energy: 15.534 (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: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -305.961516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.961516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.027724 (E_RNA)
where:
Base-Base interactions energy: -209.182
where: short stacking energy: -63.515
Base-Backbone interact. energy: -0.532
local terms energy: -105.207562
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -18.983
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -12.727
Dist. restrs. and SS energy: 8.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -288.425197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.638073 (E_RNA)
where:
Base-Base interactions energy: -204.989
where: short stacking energy: -60.797
Base-Backbone interact. energy: -0.179
local terms energy: -89.568520
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -13.624
flat angles P-C4'-P energy: 1.814
tors. eta vs tors. theta energy: -21.650
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -256.255497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.255497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.586339 (E_RNA)
where:
Base-Base interactions energy: -193.183
where: short stacking energy: -77.859
Base-Backbone interact. energy: 1.431
local terms energy: -78.834619
where:
bonds (distance) C4'-P energy: -24.167
bonds (distance) P-C4' energy: -22.653
flat angles C4'-P-C4' energy: -12.488
flat angles P-C4'-P energy: -4.206
tors. eta vs tors. theta energy: -15.320
Dist. restrs. and SS energy: 14.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -255.289815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.289815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.107489 (E_RNA)
where:
Base-Base interactions energy: -182.367
where: short stacking energy: -71.294
Base-Backbone interact. energy: -0.252
local terms energy: -91.488504
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -5.417
tors. eta vs tors. theta energy: -18.628
Dist. restrs. and SS energy: 18.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -229.310488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.235084 (E_RNA)
where:
Base-Base interactions energy: -171.762
where: short stacking energy: -56.741
Base-Backbone interact. energy: -0.796
local terms energy: -74.139744
where:
bonds (distance) C4'-P energy: -20.015
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -22.235
flat angles P-C4'-P energy: -1.876
tors. eta vs tors. theta energy: -11.660
Dist. restrs. and SS energy: 16.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -387.406778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.406778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.066891 (E_RNA)
where:
Base-Base interactions energy: -285.044
where: short stacking energy: -79.952
Base-Backbone interact. energy: -0.482
local terms energy: -106.540502
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -21.259
Dist. restrs. and SS energy: 4.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -372.263353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.263353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.432158 (E_RNA)
where:
Base-Base interactions energy: -266.380
where: short stacking energy: -76.402
Base-Backbone interact. energy: -0.349
local terms energy: -117.113748
where:
bonds (distance) C4'-P energy: -32.149
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -13.394
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -23.526
Dist. restrs. and SS energy: 10.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -341.048668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.048668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.765450 (E_RNA)
where:
Base-Base interactions energy: -242.326
where: short stacking energy: -80.850
Base-Backbone interact. energy: -0.433
local terms energy: -110.325967
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -22.516
Dist. restrs. and SS energy: 8.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.320 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -319.077024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.077024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.260835 (E_RNA)
where:
Base-Base interactions energy: -230.439
where: short stacking energy: -84.976
Base-Backbone interact. energy: 2.559
local terms energy: -106.380510
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -25.556
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -18.209
Dist. restrs. and SS energy: 15.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -348.258896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.258896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.864924 (E_RNA)
where:
Base-Base interactions energy: -241.023
where: short stacking energy: -91.495
Base-Backbone interact. energy: -0.571
local terms energy: -112.271361
where:
bonds (distance) C4'-P energy: -17.409
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -23.338
Dist. restrs. and SS energy: 5.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -348.350612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.350612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.008679 (E_RNA)
where:
Base-Base interactions energy: -249.900
where: short stacking energy: -78.812
Base-Backbone interact. energy: -1.411
local terms energy: -100.697880
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -23.603
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 3.658 (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: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -274.173682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.173682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.616771 (E_RNA)
where:
Base-Base interactions energy: -195.275
where: short stacking energy: -61.419
Base-Backbone interact. energy: -0.175
local terms energy: -93.166182
where:
bonds (distance) C4'-P energy: -17.428
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -10.918
tors. eta vs tors. theta energy: -9.852
Dist. restrs. and SS energy: 14.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -296.923167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.923167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.490248 (E_RNA)
where:
Base-Base interactions energy: -219.672
where: short stacking energy: -70.934
Base-Backbone interact. energy: -0.637
local terms energy: -93.180874
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -18.522
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -18.380
Dist. restrs. and SS energy: 16.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -275.327350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.327350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.879344 (E_RNA)
where:
Base-Base interactions energy: -205.609
where: short stacking energy: -73.319
Base-Backbone interact. energy: -0.611
local terms energy: -90.659052
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -7.348
tors. eta vs tors. theta energy: -19.010
Dist. restrs. and SS energy: 21.552 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -270.980442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.980442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.055476 (E_RNA)
where:
Base-Base interactions energy: -193.040
where: short stacking energy: -63.481
Base-Backbone interact. energy: -0.491
local terms energy: -89.523823
where:
bonds (distance) C4'-P energy: -20.797
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -18.294
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -12.375
Dist. restrs. and SS energy: 12.075 (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: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -384.762082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.072324 (E_RNA)
where:
Base-Base interactions energy: -288.124
where: short stacking energy: -76.852
Base-Backbone interact. energy: -0.238
local terms energy: -101.710853
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -21.443
flat angles P-C4'-P energy: -10.102
tors. eta vs tors. theta energy: -16.786
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -388.750138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.750138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.357765 (E_RNA)
where:
Base-Base interactions energy: -283.752
where: short stacking energy: -83.425
Base-Backbone interact. energy: -0.478
local terms energy: -111.127716
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -16.631
flat angles P-C4'-P energy: -12.875
tors. eta vs tors. theta energy: -22.063
Dist. restrs. and SS energy: 6.608 (S_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: 4
Temperature: 1.000000
Total energy: -336.543992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.543992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.883866 (E_RNA)
where:
Base-Base interactions energy: -231.955
where: short stacking energy: -76.116
Base-Backbone interact. energy: -1.068
local terms energy: -107.861058
where:
bonds (distance) C4'-P energy: -24.113
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -20.612
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: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -332.597782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.597782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.615000 (E_RNA)
where:
Base-Base interactions energy: -243.849
where: short stacking energy: -96.472
Base-Backbone interact. energy: 0.107
local terms energy: -100.873626
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -20.450
flat angles P-C4'-P energy: -6.513
tors. eta vs tors. theta energy: -27.151
Dist. restrs. and SS energy: 12.017 (S_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: 4
Temperature: 1.100000
Total energy: -390.516629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.454160 (E_RNA)
where:
Base-Base interactions energy: -293.258
where: short stacking energy: -100.331
Base-Backbone interact. energy: -0.209
local terms energy: -100.630764
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -23.390
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -23.552
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -357.501721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.501721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.935893 (E_RNA)
where:
Base-Base interactions energy: -254.484
where: short stacking energy: -86.779
Base-Backbone interact. energy: 0.426
local terms energy: -114.253186
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -20.965
flat angles C4'-P-C4' energy: -26.082
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -22.862
Dist. restrs. and SS energy: 9.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -313.028697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.028697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.106229 (E_RNA)
where:
Base-Base interactions energy: -220.283
where: short stacking energy: -80.973
Base-Backbone interact. energy: 0.312
local terms energy: -101.135005
where:
bonds (distance) C4'-P energy: -21.347
bonds (distance) P-C4' energy: -20.507
flat angles C4'-P-C4' energy: -21.567
flat angles P-C4'-P energy: -14.246
tors. eta vs tors. theta energy: -23.468
Dist. restrs. and SS energy: 8.078 (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: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -305.102563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.102563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.035320 (E_RNA)
where:
Base-Base interactions energy: -221.037
where: short stacking energy: -84.256
Base-Backbone interact. energy: -0.643
local terms energy: -98.355321
where:
bonds (distance) C4'-P energy: -21.703
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -20.283
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -19.840
Dist. restrs. and SS energy: 14.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -304.951250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.951250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.562178 (E_RNA)
where:
Base-Base interactions energy: -222.131
where: short stacking energy: -66.999
Base-Backbone interact. energy: 1.805
local terms energy: -97.150406
where:
bonds (distance) C4'-P energy: -29.007
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -20.158
Dist. restrs. and SS energy: 11.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -345.569499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.569499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.517761 (E_RNA)
where:
Base-Base interactions energy: -257.486
where: short stacking energy: -101.883
Base-Backbone interact. energy: -0.740
local terms energy: -100.291695
where:
bonds (distance) C4'-P energy: -15.388
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -21.019
flat angles P-C4'-P energy: -8.450
tors. eta vs tors. theta energy: -30.787
Dist. restrs. and SS energy: 12.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -396.263906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.263906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.719382 (E_RNA)
where:
Base-Base interactions energy: -286.316
where: short stacking energy: -92.114
Base-Backbone interact. energy: -1.111
local terms energy: -112.333967
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -24.241
flat angles P-C4'-P energy: -11.774
tors. eta vs tors. theta energy: -18.320
Dist. restrs. and SS energy: 3.455 (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: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -387.074379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.074379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.511875 (E_RNA)
where:
Base-Base interactions energy: -291.316
where: short stacking energy: -81.862
Base-Backbone interact. energy: -0.078
local terms energy: -100.838521
where:
bonds (distance) C4'-P energy: -22.015
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -22.904
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -17.606
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -352.091669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.091669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.717005 (E_RNA)
where:
Base-Base interactions energy: -243.659
where: short stacking energy: -85.877
Base-Backbone interact. energy: -0.222
local terms energy: -113.835972
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -17.675
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -22.353
Dist. restrs. and SS energy: 5.625 (S_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: 5
Temperature: 1.050000
Total energy: -427.918733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.918733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.863063 (E_RNA)
where:
Base-Base interactions energy: -312.163
where: short stacking energy: -113.158
Base-Backbone interact. energy: 5.315
local terms energy: -125.015610
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -13.655
tors. eta vs tors. theta energy: -27.784
Dist. restrs. and SS energy: 3.944 (S_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: 5
Temperature: 1.100000
Total energy: -343.443827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.443827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.251235 (E_RNA)
where:
Base-Base interactions energy: -249.341
where: short stacking energy: -93.866
Base-Backbone interact. energy: -0.938
local terms energy: -105.078535
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -24.797
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: -21.937
Dist. restrs. and SS energy: 11.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -340.262935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.262935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.323998 (E_RNA)
where:
Base-Base interactions energy: -250.757
where: short stacking energy: -77.760
Base-Backbone interact. energy: 0.725
local terms energy: -99.291637
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -24.229
flat angles C4'-P-C4' energy: -23.226
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -18.492
Dist. restrs. and SS energy: 9.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -365.490023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.490023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.329663 (E_RNA)
where:
Base-Base interactions energy: -264.533
where: short stacking energy: -99.841
Base-Backbone interact. energy: -0.438
local terms energy: -109.358665
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -18.001
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -29.597
Dist. restrs. and SS energy: 8.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -359.079765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.079765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.311083 (E_RNA)
where:
Base-Base interactions energy: -265.335
where: short stacking energy: -101.052
Base-Backbone interact. energy: -1.928
local terms energy: -102.170538
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -22.976
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -19.018
tors. eta vs tors. theta energy: -23.863
Dist. restrs. and SS energy: 8.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -329.222233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.222233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.237697 (E_RNA)
where:
Base-Base interactions energy: -245.860
where: short stacking energy: -85.483
Base-Backbone interact. energy: -0.483
local terms energy: -91.894934
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -15.980
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -18.882
Dist. restrs. and SS energy: 9.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -340.026820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.026820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.378052 (E_RNA)
where:
Base-Base interactions energy: -239.860
where: short stacking energy: -92.148
Base-Backbone interact. energy: -0.959
local terms energy: -110.600273
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -20.433
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -25.658
Dist. restrs. and SS energy: 11.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -393.419923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.419923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.052422 (E_RNA)
where:
Base-Base interactions energy: -282.828
where: short stacking energy: -87.960
Base-Backbone interact. energy: 1.127
local terms energy: -120.350663
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -21.176
Dist. restrs. and SS energy: 8.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -386.504726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.504726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.665043 (E_RNA)
where:
Base-Base interactions energy: -294.725
where: short stacking energy: -88.788
Base-Backbone interact. energy: -1.253
local terms energy: -95.462276
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -10.739
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -12.898
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -447.127130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.127130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.081646 (E_RNA)
where:
Base-Base interactions energy: -312.274
where: short stacking energy: -115.199
Base-Backbone interact. energy: -0.715
local terms energy: -139.092709
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -23.803
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -30.646
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -377.225472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.225472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.589415 (E_RNA)
where:
Base-Base interactions energy: -271.618
where: short stacking energy: -96.989
Base-Backbone interact. energy: -0.353
local terms energy: -114.398128
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -27.869
flat angles C4'-P-C4' energy: -25.294
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -24.932
Dist. restrs. and SS energy: 8.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -386.214077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.214077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.283497 (E_RNA)
where:
Base-Base interactions energy: -290.321
where: short stacking energy: -107.862
Base-Backbone interact. energy: -0.096
local terms energy: -106.865622
where:
bonds (distance) C4'-P energy: -22.726
bonds (distance) P-C4' energy: -20.390
flat angles C4'-P-C4' energy: -24.629
flat angles P-C4'-P energy: -14.480
tors. eta vs tors. theta energy: -24.641
Dist. restrs. and SS energy: 11.069 (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: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -359.427065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.427065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.921558 (E_RNA)
where:
Base-Base interactions energy: -264.704
where: short stacking energy: -102.701
Base-Backbone interact. energy: -0.601
local terms energy: -106.616918
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -18.167
flat angles P-C4'-P energy: -15.715
tors. eta vs tors. theta energy: -25.611
Dist. restrs. and SS energy: 12.494 (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: 4
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -364.835018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.835018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.971253 (E_RNA)
where:
Base-Base interactions energy: -254.940
where: short stacking energy: -96.377
Base-Backbone interact. energy: -1.044
local terms energy: -115.042169
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -28.483
Dist. restrs. and SS energy: 6.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -376.473413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.473413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.511271 (E_RNA)
where:
Base-Base interactions energy: -276.694
where: short stacking energy: -103.145
Base-Backbone interact. energy: 6.278
local terms energy: -112.095512
where:
bonds (distance) C4'-P energy: -28.518
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -22.115
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -25.634
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -317.768496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.768496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.959859 (E_RNA)
where:
Base-Base interactions energy: -235.114
where: short stacking energy: -81.685
Base-Backbone interact. energy: 1.286
local terms energy: -89.131669
where:
bonds (distance) C4'-P energy: -16.770
bonds (distance) P-C4' energy: -16.712
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -8.513
tors. eta vs tors. theta energy: -20.360
Dist. restrs. and SS energy: 5.191 (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: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -325.541188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.541188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.879225 (E_RNA)
where:
Base-Base interactions energy: -218.326
where: short stacking energy: -88.578
Base-Backbone interact. energy: -1.160
local terms energy: -119.393434
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -27.941
Dist. restrs. and SS energy: 13.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -380.811251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.811251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.624280 (E_RNA)
where:
Base-Base interactions energy: -272.801
where: short stacking energy: -83.056
Base-Backbone interact. energy: 0.524
local terms energy: -119.346908
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -19.270
Dist. restrs. and SS energy: 10.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -460.094658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.094658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.597742 (E_RNA)
where:
Base-Base interactions energy: -334.236
where: short stacking energy: -122.671
Base-Backbone interact. energy: -0.527
local terms energy: -129.910526
where:
bonds (distance) C4'-P energy: -27.028
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -32.090
Dist. restrs. and SS energy: 4.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -387.601126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.402430 (E_RNA)
where:
Base-Base interactions energy: -286.293
where: short stacking energy: -85.694
Base-Backbone interact. energy: -0.582
local terms energy: -103.528022
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -19.899
flat angles P-C4'-P energy: -13.789
tors. eta vs tors. theta energy: -17.397
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -441.846395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.846395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.986488 (E_RNA)
where:
Base-Base interactions energy: -322.837
where: short stacking energy: -120.364
Base-Backbone interact. energy: -0.360
local terms energy: -121.789684
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -11.940
tors. eta vs tors. theta energy: -32.986
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -396.946001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.320236 (E_RNA)
where:
Base-Base interactions energy: -292.200
where: short stacking energy: -103.323
Base-Backbone interact. energy: -0.255
local terms energy: -107.864983
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -24.532
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -414.447863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.447863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.835825 (E_RNA)
where:
Base-Base interactions energy: -296.831
where: short stacking energy: -108.684
Base-Backbone interact. energy: -0.499
local terms energy: -127.506476
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -21.862
flat angles P-C4'-P energy: -15.790
tors. eta vs tors. theta energy: -33.746
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: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -345.718714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.141430 (E_RNA)
where:
Base-Base interactions energy: -248.839
where: short stacking energy: -90.692
Base-Backbone interact. energy: -0.931
local terms energy: -104.371525
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: -26.819
Dist. restrs. and SS energy: 8.423 (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: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -402.324415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.324415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.081451 (E_RNA)
where:
Base-Base interactions energy: -283.726
where: short stacking energy: -104.278
Base-Backbone interact. energy: -0.865
local terms energy: -122.490391
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -25.610
flat angles C4'-P-C4' energy: -24.066
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -30.902
Dist. restrs. and SS energy: 4.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -322.589676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.589676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.246427 (E_RNA)
where:
Base-Base interactions energy: -225.113
where: short stacking energy: -89.767
Base-Backbone interact. energy: -0.816
local terms energy: -107.317054
where:
bonds (distance) C4'-P energy: -16.799
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -25.357
flat angles P-C4'-P energy: -9.595
tors. eta vs tors. theta energy: -24.640
Dist. restrs. and SS energy: 10.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -395.891031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.891031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.775163 (E_RNA)
where:
Base-Base interactions energy: -291.167
where: short stacking energy: -108.309
Base-Backbone interact. energy: -1.257
local terms energy: -112.091409
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -19.808
flat angles C4'-P-C4' energy: -24.775
flat angles P-C4'-P energy: -14.855
tors. eta vs tors. theta energy: -29.407
Dist. restrs. and SS energy: 7.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -488.561408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.561408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.200525 (E_RNA)
where:
Base-Base interactions energy: -356.015
where: short stacking energy: -136.142
Base-Backbone interact. energy: -0.160
local terms energy: -136.026114
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -22.276
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -25.063
tors. eta vs tors. theta energy: -38.049
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -389.140761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.140761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.136669 (E_RNA)
where:
Base-Base interactions energy: -293.363
where: short stacking energy: -104.004
Base-Backbone interact. energy: -0.586
local terms energy: -102.186721
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -20.355
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -23.894
Dist. restrs. and SS energy: 6.996 (S_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: -443.419911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.419911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.918433 (E_RNA)
where:
Base-Base interactions energy: -312.603
where: short stacking energy: -114.663
Base-Backbone interact. energy: -0.628
local terms energy: -136.687215
where:
bonds (distance) C4'-P energy: -24.444
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -34.866
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -374.063208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.063208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.003764 (E_RNA)
where:
Base-Base interactions energy: -273.435
where: short stacking energy: -96.188
Base-Backbone interact. energy: 1.618
local terms energy: -109.065027
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -18.743
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -19.310
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -421.604107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.604107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.139788 (E_RNA)
where:
Base-Base interactions energy: -309.708
where: short stacking energy: -114.512
Base-Backbone interact. energy: -1.515
local terms energy: -116.916284
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -17.549
tors. eta vs tors. theta energy: -31.656
Dist. restrs. and SS energy: 6.536 (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: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -389.672450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.508891 (E_RNA)
where:
Base-Base interactions energy: -286.164
where: short stacking energy: -110.261
Base-Backbone interact. energy: -0.303
local terms energy: -109.041715
where:
bonds (distance) C4'-P energy: -19.767
bonds (distance) P-C4' energy: -24.258
flat angles C4'-P-C4' energy: -18.240
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -24.676
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -463.109620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.109620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.414077 (E_RNA)
where:
Base-Base interactions energy: -323.760
where: short stacking energy: -113.371
Base-Backbone interact. energy: 0.753
local terms energy: -141.407848
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -28.122
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -35.103
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -361.441109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.441109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.402888 (E_RNA)
where:
Base-Base interactions energy: -263.138
where: short stacking energy: -101.047
Base-Backbone interact. energy: 0.574
local terms energy: -116.838589
where:
bonds (distance) C4'-P energy: -25.520
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -25.571
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -22.647
Dist. restrs. and SS energy: 17.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -382.814890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.814890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.753262 (E_RNA)
where:
Base-Base interactions energy: -269.742
where: short stacking energy: -100.723
Base-Backbone interact. energy: -0.429
local terms energy: -118.582938
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -23.073
flat angles C4'-P-C4' energy: -25.308
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -30.764
Dist. restrs. and SS energy: 5.938 (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: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -340.535541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.535541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.562649 (E_RNA)
where:
Base-Base interactions energy: -239.718
where: short stacking energy: -101.313
Base-Backbone interact. energy: -1.058
local terms energy: -118.712506
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -23.876
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -26.694
Dist. restrs. and SS energy: 18.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -481.839643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.839643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.266880 (E_RNA)
where:
Base-Base interactions energy: -349.818
where: short stacking energy: -128.356
Base-Backbone interact. energy: -0.179
local terms energy: -134.721878
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -15.845
tors. eta vs tors. theta energy: -37.019
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -468.909278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.909278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.571882 (E_RNA)
where:
Base-Base interactions energy: -321.562
where: short stacking energy: -121.508
Base-Backbone interact. energy: -0.157
local terms energy: -150.852328
where:
bonds (distance) C4'-P energy: -30.022
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -36.087
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -379.941907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.941907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.902832 (E_RNA)
where:
Base-Base interactions energy: -276.664
where: short stacking energy: -85.136
Base-Backbone interact. energy: -0.722
local terms energy: -106.516857
where:
bonds (distance) C4'-P energy: -24.804
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -20.484
flat angles P-C4'-P energy: -11.877
tors. eta vs tors. theta energy: -22.401
Dist. restrs. and SS energy: 3.961 (S_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: 9
Temperature: 1.050000
Total energy: -436.260348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.260348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.686406 (E_RNA)
where:
Base-Base interactions energy: -313.764
where: short stacking energy: -122.819
Base-Backbone interact. energy: -0.192
local terms energy: -130.730080
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -24.683
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -32.036
Dist. restrs. and SS energy: 8.426 (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: 9
Temperature: 1.100000
Total energy: -360.171793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.171793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.547512 (E_RNA)
where:
Base-Base interactions energy: -250.504
where: short stacking energy: -84.149
Base-Backbone interact. energy: -0.508
local terms energy: -115.535569
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -25.469
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -18.314
Dist. restrs. and SS energy: 6.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -483.114674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.114674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.433974 (E_RNA)
where:
Base-Base interactions energy: -348.782
where: short stacking energy: -127.911
Base-Backbone interact. energy: -0.041
local terms energy: -136.610279
where:
bonds (distance) C4'-P energy: -23.064
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -38.278
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -371.317132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.317132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.994395 (E_RNA)
where:
Base-Base interactions energy: -256.150
where: short stacking energy: -93.211
Base-Backbone interact. energy: -0.249
local terms energy: -123.595171
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -18.236
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -28.465
Dist. restrs. and SS energy: 8.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -438.888793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.888793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.620475 (E_RNA)
where:
Base-Base interactions energy: -312.952
where: short stacking energy: -116.568
Base-Backbone interact. energy: -0.363
local terms energy: -130.306124
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -35.353
Dist. restrs. and SS energy: 4.732 (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: 5
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -352.580545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.580545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.251065 (E_RNA)
where:
Base-Base interactions energy: -253.099
where: short stacking energy: -88.414
Base-Backbone interact. energy: -2.500
local terms energy: -113.977201
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -25.991
Dist. restrs. and SS energy: 15.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -361.618574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.618574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.775127 (E_RNA)
where:
Base-Base interactions energy: -259.766
where: short stacking energy: -94.696
Base-Backbone interact. energy: -0.203
local terms energy: -107.353657
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -19.021
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -25.835
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -485.675938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.675938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.080144 (E_RNA)
where:
Base-Base interactions energy: -346.686
where: short stacking energy: -134.165
Base-Backbone interact. energy: -0.158
local terms energy: -143.236009
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -37.908
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -489.881872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.881872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.789933 (E_RNA)
where:
Base-Base interactions energy: -350.294
where: short stacking energy: -127.576
Base-Backbone interact. energy: -1.360
local terms energy: -140.136694
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -26.414
flat angles C4'-P-C4' energy: -23.726
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -38.425
Dist. restrs. and SS energy: 1.908 (S_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: 10
Temperature: 1.000000
Total energy: -447.983502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.644599 (E_RNA)
where:
Base-Base interactions energy: -322.783
where: short stacking energy: -119.006
Base-Backbone interact. energy: -0.425
local terms energy: -131.437354
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -32.418
Dist. restrs. and SS energy: 6.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -373.174635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.174635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.802641 (E_RNA)
where:
Base-Base interactions energy: -277.668
where: short stacking energy: -90.796
Base-Backbone interact. energy: -1.014
local terms energy: -100.121002
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -23.921
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: -20.364
Dist. restrs. and SS energy: 5.628 (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: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -501.310480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.310480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.607637 (E_RNA)
where:
Base-Base interactions energy: -375.840
where: short stacking energy: -141.725
Base-Backbone interact. energy: -0.019
local terms energy: -126.009243
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -23.310
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -41.801
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -375.529966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.529966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.535765 (E_RNA)
where:
Base-Base interactions energy: -283.712
where: short stacking energy: -98.055
Base-Backbone interact. energy: 2.704
local terms energy: -99.674331
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -5.048
tors. eta vs tors. theta energy: -22.279
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -414.257304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.257304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.607227 (E_RNA)
where:
Base-Base interactions energy: -311.175
where: short stacking energy: -110.915
Base-Backbone interact. energy: 0.132
local terms energy: -107.564604
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -15.446
flat angles P-C4'-P energy: -11.073
tors. eta vs tors. theta energy: -32.232
Dist. restrs. and SS energy: 4.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -376.588222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.588222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.477032 (E_RNA)
where:
Base-Base interactions energy: -271.533
where: short stacking energy: -96.561
Base-Backbone interact. energy: -0.431
local terms energy: -117.421409
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -28.080
Dist. restrs. and SS energy: 11.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -401.066888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.066888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.775461 (E_RNA)
where:
Base-Base interactions energy: -288.179
where: short stacking energy: -111.308
Base-Backbone interact. energy: -0.321
local terms energy: -120.275467
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -24.251
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -30.233
Dist. restrs. and SS energy: 7.709 (S_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: 10
Temperature: 1.350000
Total energy: -329.797197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.797197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.472163 (E_RNA)
where:
Base-Base interactions energy: -249.279
where: short stacking energy: -87.073
Base-Backbone interact. energy: -0.137
local terms energy: -93.627847
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -21.643
flat angles C4'-P-C4' energy: -13.995
flat angles P-C4'-P energy: -12.534
tors. eta vs tors. theta energy: -21.074
Dist. restrs. and SS energy: 11.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -491.612838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.553047 (E_RNA)
where:
Base-Base interactions energy: -352.814
where: short stacking energy: -135.722
Base-Backbone interact. energy: -0.205
local terms energy: -143.843020
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -38.218
Dist. restrs. and SS energy: 4.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -469.080443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.080443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.586495 (E_RNA)
where:
Base-Base interactions energy: -335.175
where: short stacking energy: -123.101
Base-Backbone interact. energy: -0.616
local terms energy: -134.796138
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -21.440
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -32.445
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -475.704380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.704380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.343540 (E_RNA)
where:
Base-Base interactions energy: -338.798
where: short stacking energy: -133.770
Base-Backbone interact. energy: 2.094
local terms energy: -145.107301
where:
bonds (distance) C4'-P energy: -24.701
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -40.976
Dist. restrs. and SS energy: 5.639 (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: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -531.579406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.909757 (E_RNA)
where:
Base-Base interactions energy: -381.186
where: short stacking energy: -149.198
Base-Backbone interact. energy: -0.007
local terms energy: -150.717023
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -44.046
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -348.783532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.783532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.819237 (E_RNA)
where:
Base-Base interactions energy: -246.831
where: short stacking energy: -86.361
Base-Backbone interact. energy: -0.418
local terms energy: -111.570412
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -20.564
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -23.850
Dist. restrs. and SS energy: 10.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -442.237362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.237362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.799719 (E_RNA)
where:
Base-Base interactions energy: -328.344
where: short stacking energy: -121.246
Base-Backbone interact. energy: -0.192
local terms energy: -123.263444
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -21.187
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -38.942
Dist. restrs. and SS energy: 9.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -396.914756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.914756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.645678 (E_RNA)
where:
Base-Base interactions energy: -289.798
where: short stacking energy: -105.892
Base-Backbone interact. energy: 3.432
local terms energy: -116.503534
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -15.358
tors. eta vs tors. theta energy: -28.389
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -427.452936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.452936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.870002 (E_RNA)
where:
Base-Base interactions energy: -302.058
where: short stacking energy: -116.333
Base-Backbone interact. energy: -0.198
local terms energy: -131.840450
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -25.111
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -30.660
Dist. restrs. and SS energy: 6.417 (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: 2
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -374.458857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.458857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.088954 (E_RNA)
where:
Base-Base interactions energy: -283.041
where: short stacking energy: -109.753
Base-Backbone interact. energy: -0.593
local terms energy: -100.455065
where:
bonds (distance) C4'-P energy: -12.816
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -21.365
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -30.730
Dist. restrs. and SS energy: 9.630 (S_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: 11
Temperature: 1.350000
Total energy: -330.438614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.438614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.447916 (E_RNA)
where:
Base-Base interactions energy: -245.831
where: short stacking energy: -87.255
Base-Backbone interact. energy: -0.584
local terms energy: -96.032857
where:
bonds (distance) C4'-P energy: -16.519
bonds (distance) P-C4' energy: -20.919
flat angles C4'-P-C4' energy: -15.885
flat angles P-C4'-P energy: -14.494
tors. eta vs tors. theta energy: -28.216
Dist. restrs. and SS energy: 12.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -495.157884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.157884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.676502 (E_RNA)
where:
Base-Base interactions energy: -355.584
where: short stacking energy: -134.228
Base-Backbone interact. energy: -0.165
local terms energy: -142.927153
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -36.049
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -471.392785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.392785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.063225 (E_RNA)
where:
Base-Base interactions energy: -346.012
where: short stacking energy: -140.655
Base-Backbone interact. energy: -1.408
local terms energy: -131.643086
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -25.335
flat angles P-C4'-P energy: -14.231
tors. eta vs tors. theta energy: -35.480
Dist. restrs. and SS energy: 7.670 (S_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: 12
Temperature: 1.000000
Total energy: -541.699750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.699750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.285216 (E_RNA)
where:
Base-Base interactions energy: -386.888
where: short stacking energy: -153.640
Base-Backbone interact. energy: -0.046
local terms energy: -155.350444
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -46.452
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -444.567740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.567740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.510057 (E_RNA)
where:
Base-Base interactions energy: -319.927
where: short stacking energy: -117.881
Base-Backbone interact. energy: -0.556
local terms energy: -128.358894
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -33.907
Dist. restrs. and SS energy: 2.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -460.811224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.811224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.124594 (E_RNA)
where:
Base-Base interactions energy: -335.700
where: short stacking energy: -129.022
Base-Backbone interact. energy: -0.267
local terms energy: -131.157046
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -34.912
Dist. restrs. and SS energy: 6.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -315.821076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.821076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.518623 (E_RNA)
where:
Base-Base interactions energy: -242.630
where: short stacking energy: -88.345
Base-Backbone interact. energy: -0.879
local terms energy: -94.008929
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -15.823
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -19.091
Dist. restrs. and SS energy: 21.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -431.304522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.304522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.348916 (E_RNA)
where:
Base-Base interactions energy: -310.286
where: short stacking energy: -104.248
Base-Backbone interact. energy: -1.358
local terms energy: -124.704917
where:
bonds (distance) C4'-P energy: -19.440
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -31.037
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -396.558596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.558596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.737052 (E_RNA)
where:
Base-Base interactions energy: -289.917
where: short stacking energy: -97.516
Base-Backbone interact. energy: -0.286
local terms energy: -112.676413
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -30.326
Dist. restrs. and SS energy: 6.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -370.288743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.288743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.038999 (E_RNA)
where:
Base-Base interactions energy: -276.887
where: short stacking energy: -96.794
Base-Backbone interact. energy: 2.657
local terms energy: -106.808997
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -19.318
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -23.462
Dist. restrs. and SS energy: 10.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -365.417797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.763521 (E_RNA)
where:
Base-Base interactions energy: -254.098
where: short stacking energy: -88.217
Base-Backbone interact. energy: 1.674
local terms energy: -117.339737
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -26.835
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -23.915
Dist. restrs. and SS energy: 4.346 (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: 6
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -487.792842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.792842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.144412 (E_RNA)
where:
Base-Base interactions energy: -349.879
where: short stacking energy: -135.577
Base-Backbone interact. energy: -0.068
local terms energy: -141.196762
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -36.308
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -546.012413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.012413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.450493 (E_RNA)
where:
Base-Base interactions energy: -394.030
where: short stacking energy: -157.331
Base-Backbone interact. energy: -0.122
local terms energy: -152.298224
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -463.544189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.544189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.276115 (E_RNA)
where:
Base-Base interactions energy: -327.690
where: short stacking energy: -129.377
Base-Backbone interact. energy: -0.698
local terms energy: -141.888420
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -22.585
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -34.248
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -454.946414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.119580 (E_RNA)
where:
Base-Base interactions energy: -325.069
where: short stacking energy: -119.191
Base-Backbone interact. energy: -0.417
local terms energy: -133.633540
where:
bonds (distance) C4'-P energy: -31.334
bonds (distance) P-C4' energy: -23.483
flat angles C4'-P-C4' energy: -25.613
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -33.683
Dist. restrs. and SS energy: 4.173 (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: 7
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -432.765002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.765002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.601983 (E_RNA)
where:
Base-Base interactions energy: -315.563
where: short stacking energy: -124.716
Base-Backbone interact. energy: 0.016
local terms energy: -124.055057
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -35.854
Dist. restrs. and SS energy: 6.837 (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: 8
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -437.146452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.146452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.687617 (E_RNA)
where:
Base-Base interactions energy: -308.682
where: short stacking energy: -112.455
Base-Backbone interact. energy: -0.629
local terms energy: -133.376334
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -24.089
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -33.312
Dist. restrs. and SS energy: 5.541 (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: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -329.708863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.426387 (E_RNA)
where:
Base-Base interactions energy: -243.978
where: short stacking energy: -89.428
Base-Backbone interact. energy: 0.560
local terms energy: -108.787579
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -22.478
Dist. restrs. and SS energy: 17.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.779 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -450.321607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.321607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.405518 (E_RNA)
where:
Base-Base interactions energy: -323.353
where: short stacking energy: -128.075
Base-Backbone interact. energy: -0.058
local terms energy: -129.994440
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -22.529
flat angles C4'-P-C4' energy: -22.465
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -36.888
Dist. restrs. and SS energy: 3.084 (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: 13
Temperature: 1.300000
Total energy: -365.919451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.919451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.003203 (E_RNA)
where:
Base-Base interactions energy: -257.015
where: short stacking energy: -97.816
Base-Backbone interact. energy: -0.920
local terms energy: -123.068557
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -22.121
flat angles P-C4'-P energy: -15.144
tors. eta vs tors. theta energy: -27.207
Dist. restrs. and SS energy: 15.084 (S_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: 13
Temperature: 1.350000
Total energy: -434.393176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.393176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.978467 (E_RNA)
where:
Base-Base interactions energy: -327.687
where: short stacking energy: -126.436
Base-Backbone interact. energy: -0.074
local terms energy: -109.216656
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -32.262
Dist. restrs. and SS energy: 2.585 (S_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: 14
Temperature: 0.900000
Total energy: -541.022463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.022463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.416324 (E_RNA)
where:
Base-Base interactions energy: -388.078
where: short stacking energy: -145.833
Base-Backbone interact. energy: -0.015
local terms energy: -153.323579
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -43.835
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: 6
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -474.695625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.305834 (E_RNA)
where:
Base-Base interactions energy: -346.571
where: short stacking energy: -139.071
Base-Backbone interact. energy: -0.099
local terms energy: -132.669953
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -22.486
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 3.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -458.646112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.646112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.685416 (E_RNA)
where:
Base-Base interactions energy: -324.178
where: short stacking energy: -129.744
Base-Backbone interact. energy: -0.528
local terms energy: -139.979222
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -38.294
Dist. restrs. and SS energy: 6.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -472.198394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.198394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.170813 (E_RNA)
where:
Base-Base interactions energy: -335.870
where: short stacking energy: -128.476
Base-Backbone interact. energy: 1.176
local terms energy: -142.477215
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -26.414
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -37.010
Dist. restrs. and SS energy: 4.972 (S_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: -458.294261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.294261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.966135 (E_RNA)
where:
Base-Base interactions energy: -332.428
where: short stacking energy: -126.124
Base-Backbone interact. energy: 0.199
local terms energy: -130.736960
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -24.635
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -36.099
Dist. restrs. and SS energy: 4.672 (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: 8
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -461.887086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.887086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.855120 (E_RNA)
where:
Base-Base interactions energy: -340.786
where: short stacking energy: -126.265
Base-Backbone interact. energy: -0.002
local terms energy: -126.141050
where:
bonds (distance) C4'-P energy: -27.814
bonds (distance) P-C4' energy: -23.678
flat angles C4'-P-C4' energy: -24.887
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -31.332
Dist. restrs. and SS energy: 4.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -520.402202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.402202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.635218 (E_RNA)
where:
Base-Base interactions energy: -371.891
where: short stacking energy: -145.838
Base-Backbone interact. energy: -0.042
local terms energy: -148.702406
where:
bonds (distance) C4'-P energy: -19.991
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -46.442
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: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -284.968665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.968665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.497781 (E_RNA)
where:
Base-Base interactions energy: -210.735
where: short stacking energy: -73.370
Base-Backbone interact. energy: -0.179
local terms energy: -94.584458
where:
bonds (distance) C4'-P energy: -20.633
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -22.221
flat angles P-C4'-P energy: -11.592
tors. eta vs tors. theta energy: -11.699
Dist. restrs. and SS energy: 20.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -464.078109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.078109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.725889 (E_RNA)
where:
Base-Base interactions energy: -330.811
where: short stacking energy: -124.994
Base-Backbone interact. energy: -0.682
local terms energy: -133.232871
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -26.558
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -40.310
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -363.338880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.338880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.812385 (E_RNA)
where:
Base-Base interactions energy: -270.979
where: short stacking energy: -103.855
Base-Backbone interact. energy: 5.869
local terms energy: -105.702467
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -20.377
flat angles C4'-P-C4' energy: -23.083
flat angles P-C4'-P energy: -8.158
tors. eta vs tors. theta energy: -28.680
Dist. restrs. and SS energy: 7.474 (S_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: 15
Temperature: 0.900000
Total energy: -559.195119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.195119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.363709 (E_RNA)
where:
Base-Base interactions energy: -397.938
where: short stacking energy: -155.052
Base-Backbone interact. energy: -0.779
local terms energy: -160.843208
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -51.469
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -481.688713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.688713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.351671 (E_RNA)
where:
Base-Base interactions energy: -348.850
where: short stacking energy: -130.475
Base-Backbone interact. energy: -0.434
local terms energy: -136.586256
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -38.572
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -462.521815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.521815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.271169 (E_RNA)
where:
Base-Base interactions energy: -320.829
where: short stacking energy: -121.656
Base-Backbone interact. energy: -0.641
local terms energy: -144.800705
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -33.434
flat angles C4'-P-C4' energy: -25.903
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -37.055
Dist. restrs. and SS energy: 3.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -478.297996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.297996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.095255 (E_RNA)
where:
Base-Base interactions energy: -346.177
where: short stacking energy: -131.776
Base-Backbone interact. energy: -0.242
local terms energy: -134.675797
where:
bonds (distance) C4'-P energy: -19.282
bonds (distance) P-C4' energy: -32.478
flat angles C4'-P-C4' energy: -23.802
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -37.434
Dist. restrs. and SS energy: 2.797 (S_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: -429.495933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.495933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.066573 (E_RNA)
where:
Base-Base interactions energy: -294.257
where: short stacking energy: -111.761
Base-Backbone interact. energy: -1.109
local terms energy: -137.701220
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -22.051
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -35.652
Dist. restrs. and SS energy: 3.571 (S_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: -527.972593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.972593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.202531 (E_RNA)
where:
Base-Base interactions energy: -375.977
where: short stacking energy: -146.053
Base-Backbone interact. energy: -0.143
local terms energy: -152.082431
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -45.986
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: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -458.653224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.653224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.119269 (E_RNA)
where:
Base-Base interactions energy: -341.847
where: short stacking energy: -126.731
Base-Backbone interact. energy: -0.942
local terms energy: -122.329370
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -21.947
flat angles C4'-P-C4' energy: -23.505
flat angles P-C4'-P energy: -17.861
tors. eta vs tors. theta energy: -37.647
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -474.716489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.716489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.065504 (E_RNA)
where:
Base-Base interactions energy: -346.162
where: short stacking energy: -125.572
Base-Backbone interact. energy: -0.059
local terms energy: -128.844791
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -13.081
tors. eta vs tors. theta energy: -41.686
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -318.183087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.183087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.457090 (E_RNA)
where:
Base-Base interactions energy: -222.242
where: short stacking energy: -72.276
Base-Backbone interact. energy: -1.032
local terms energy: -104.182289
where:
bonds (distance) C4'-P energy: -20.003
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -22.532
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -23.382
Dist. restrs. and SS energy: 9.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -387.886870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.886870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.290478 (E_RNA)
where:
Base-Base interactions energy: -288.249
where: short stacking energy: -107.085
Base-Backbone interact. energy: -1.110
local terms energy: -107.931991
where:
bonds (distance) C4'-P energy: -10.769
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -16.483
tors. eta vs tors. theta energy: -30.610
Dist. restrs. and SS energy: 9.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -555.498860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.498860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.979446 (E_RNA)
where:
Base-Base interactions energy: -399.823
where: short stacking energy: -162.764
Base-Backbone interact. energy: -0.004
local terms energy: -156.194802
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -23.086
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -27.360
tors. eta vs tors. theta energy: -52.716
Dist. restrs. and SS energy: 0.481 (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: 6
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -478.013159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.013159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.996067 (E_RNA)
where:
Base-Base interactions energy: -347.642
where: short stacking energy: -128.334
Base-Backbone interact. energy: -0.214
local terms energy: -133.140685
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -35.650
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -488.782818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.782818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.952694 (E_RNA)
where:
Base-Base interactions energy: -340.427
where: short stacking energy: -133.028
Base-Backbone interact. energy: -0.114
local terms energy: -149.412214
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -40.210
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -457.200491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.200491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.373067 (E_RNA)
where:
Base-Base interactions energy: -325.467
where: short stacking energy: -126.129
Base-Backbone interact. energy: 0.562
local terms energy: -139.468574
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -28.216
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -37.170
Dist. restrs. and SS energy: 7.173 (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: 1
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -523.168084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.168084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.638955 (E_RNA)
where:
Base-Base interactions energy: -375.907
where: short stacking energy: -142.044
Base-Backbone interact. energy: -0.198
local terms energy: -147.533336
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -44.518
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: 16
Temperature: 1.150000
Total energy: -437.933174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.933174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.417386 (E_RNA)
where:
Base-Base interactions energy: -319.501
where: short stacking energy: -117.738
Base-Backbone interact. energy: -0.453
local terms energy: -123.463322
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -26.188
flat angles P-C4'-P energy: -15.596
tors. eta vs tors. theta energy: -33.904
Dist. restrs. and SS energy: 5.484 (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: 5
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -484.758194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.758194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.722633 (E_RNA)
where:
Base-Base interactions energy: -351.383
where: short stacking energy: -123.396
Base-Backbone interact. energy: -0.107
local terms energy: -134.232504
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -40.034
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -445.985898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.985898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.622290 (E_RNA)
where:
Base-Base interactions energy: -325.540
where: short stacking energy: -131.785
Base-Backbone interact. energy: 0.313
local terms energy: -125.394989
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -27.741
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -36.876
Dist. restrs. and SS energy: 4.636 (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: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -383.026303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.026303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.112601 (E_RNA)
where:
Base-Base interactions energy: -293.476
where: short stacking energy: -105.915
Base-Backbone interact. energy: 2.656
local terms energy: -99.292736
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -14.978
flat angles P-C4'-P energy: -7.650
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -343.507667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.507667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.884251 (E_RNA)
where:
Base-Base interactions energy: -249.329
where: short stacking energy: -86.594
Base-Backbone interact. energy: -1.330
local terms energy: -102.226178
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -15.291
tors. eta vs tors. theta energy: -24.332
Dist. restrs. and SS energy: 9.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -547.715459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.715459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.238125 (E_RNA)
where:
Base-Base interactions energy: -385.452
where: short stacking energy: -151.490
Base-Backbone interact. energy: -0.004
local terms energy: -162.872990
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -507.711597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.711597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.655052 (E_RNA)
where:
Base-Base interactions energy: -368.144
where: short stacking energy: -135.763
Base-Backbone interact. energy: -0.832
local terms energy: -139.679808
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -39.495
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: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -469.659674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.659674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.822050 (E_RNA)
where:
Base-Base interactions energy: -341.103
where: short stacking energy: -122.016
Base-Backbone interact. energy: -0.111
local terms energy: -134.660129
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -23.548
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -34.293
Dist. restrs. and SS energy: 3.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -521.391632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.391632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.893823 (E_RNA)
where:
Base-Base interactions energy: -369.442
where: short stacking energy: -136.802
Base-Backbone interact. energy: 0.404
local terms energy: -152.855388
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -43.216
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -456.509078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.509078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.743798 (E_RNA)
where:
Base-Base interactions energy: -328.818
where: short stacking energy: -123.602
Base-Backbone interact. energy: -2.254
local terms energy: -128.671477
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -15.298
tors. eta vs tors. theta energy: -35.216
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -509.916736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.916736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.250210 (E_RNA)
where:
Base-Base interactions energy: -362.005
where: short stacking energy: -136.809
Base-Backbone interact. energy: 0.428
local terms energy: -148.958381
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -427.500129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.500129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.632964 (E_RNA)
where:
Base-Base interactions energy: -311.787
where: short stacking energy: -123.227
Base-Backbone interact. energy: -1.838
local terms energy: -121.007521
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -32.321
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -471.796025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.796025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.032508 (E_RNA)
where:
Base-Base interactions energy: -362.909
where: short stacking energy: -128.649
Base-Backbone interact. energy: -0.115
local terms energy: -110.008765
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -38.626
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: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -380.789496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.789496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.395452 (E_RNA)
where:
Base-Base interactions energy: -276.076
where: short stacking energy: -105.439
Base-Backbone interact. energy: 0.305
local terms energy: -110.624206
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -16.757
tors. eta vs tors. theta energy: -25.856
Dist. restrs. and SS energy: 5.606 (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: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -375.174379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.174379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.523464 (E_RNA)
where:
Base-Base interactions energy: -280.101
where: short stacking energy: -94.323
Base-Backbone interact. energy: -0.635
local terms energy: -99.787160
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -20.234
flat angles P-C4'-P energy: -5.774
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 5.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -555.297624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.297624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.443610 (E_RNA)
where:
Base-Base interactions energy: -393.436
where: short stacking energy: -155.132
Base-Backbone interact. energy: -0.000
local terms energy: -162.007792
where:
bonds (distance) C4'-P energy: -29.754
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -47.553
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: 9
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -510.476702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.476702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.262410 (E_RNA)
where:
Base-Base interactions energy: -365.693
where: short stacking energy: -129.738
Base-Backbone interact. energy: -0.154
local terms energy: -145.415482
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -26.265
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -37.762
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: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -541.121088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.121088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.348874 (E_RNA)
where:
Base-Base interactions energy: -388.275
where: short stacking energy: -147.385
Base-Backbone interact. energy: -0.027
local terms energy: -153.047389
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -47.431
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: 6
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -459.294714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.294714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.409198 (E_RNA)
where:
Base-Base interactions energy: -325.508
where: short stacking energy: -130.149
Base-Backbone interact. energy: -0.065
local terms energy: -141.836008
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -39.505
Dist. restrs. and SS energy: 8.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -516.027102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.027102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.791323 (E_RNA)
where:
Base-Base interactions energy: -366.159
where: short stacking energy: -143.571
Base-Backbone interact. energy: -0.245
local terms energy: -151.393494
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -27.733
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -43.840
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -425.405327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.529934 (E_RNA)
where:
Base-Base interactions energy: -309.356
where: short stacking energy: -112.490
Base-Backbone interact. energy: -0.368
local terms energy: -122.806233
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -16.105
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -30.746
Dist. restrs. and SS energy: 7.125 (S_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: 18
Temperature: 1.200000
Total energy: -466.253000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.273069 (E_RNA)
where:
Base-Base interactions energy: -338.475
where: short stacking energy: -124.805
Base-Backbone interact. energy: 0.957
local terms energy: -134.754718
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -20.111
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -38.603
Dist. restrs. and SS energy: 6.020 (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: 7
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -414.293652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.192615 (E_RNA)
where:
Base-Base interactions energy: -311.942
where: short stacking energy: -111.027
Base-Backbone interact. energy: -0.382
local terms energy: -105.868622
where:
bonds (distance) C4'-P energy: -17.012
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -22.672
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -30.289
Dist. restrs. and SS energy: 3.899 (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: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -372.190857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.190857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.031279 (E_RNA)
where:
Base-Base interactions energy: -275.604
where: short stacking energy: -97.297
Base-Backbone interact. energy: -0.979
local terms energy: -100.448429
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -13.633
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -23.033
Dist. restrs. and SS energy: 4.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -366.872399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.872399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.901430 (E_RNA)
where:
Base-Base interactions energy: -268.158
where: short stacking energy: -100.348
Base-Backbone interact. energy: 1.365
local terms energy: -113.108255
where:
bonds (distance) C4'-P energy: -31.225
bonds (distance) P-C4' energy: -14.947
flat angles C4'-P-C4' energy: -26.353
flat angles P-C4'-P energy: -14.858
tors. eta vs tors. theta energy: -25.726
Dist. restrs. and SS energy: 13.029 (S_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: 19
Temperature: 0.900000
Total energy: -556.892419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.892419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.251310 (E_RNA)
where:
Base-Base interactions energy: -397.239
where: short stacking energy: -154.469
Base-Backbone interact. energy: -0.005
local terms energy: -160.007133
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -50.022
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: 2, replica: 1
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -534.470128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.470128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.914861 (E_RNA)
where:
Base-Base interactions energy: -372.518
where: short stacking energy: -142.343
Base-Backbone interact. energy: -0.118
local terms energy: -162.278919
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -45.321
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: 9
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -503.717044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.717044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.807870 (E_RNA)
where:
Base-Base interactions energy: -367.386
where: short stacking energy: -130.426
Base-Backbone interact. energy: -0.695
local terms energy: -136.726779
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -27.300
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -38.197
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -521.482116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.482116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.640060 (E_RNA)
where:
Base-Base interactions energy: -376.446
where: short stacking energy: -140.986
Base-Backbone interact. energy: -0.279
local terms energy: -144.915072
where:
bonds (distance) C4'-P energy: -32.258
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -24.159
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -42.956
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -465.137455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.137455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.452625 (E_RNA)
where:
Base-Base interactions energy: -339.521
where: short stacking energy: -130.212
Base-Backbone interact. energy: -0.007
local terms energy: -128.924578
where:
bonds (distance) C4'-P energy: -26.225
bonds (distance) P-C4' energy: -23.861
flat angles C4'-P-C4' energy: -23.337
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -40.531
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: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -495.067562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.067562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.267370 (E_RNA)
where:
Base-Base interactions energy: -365.984
where: short stacking energy: -129.641
Base-Backbone interact. energy: -0.446
local terms energy: -134.837582
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -39.653
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -421.336003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.336003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.627209 (E_RNA)
where:
Base-Base interactions energy: -306.224
where: short stacking energy: -116.611
Base-Backbone interact. energy: -1.074
local terms energy: -123.329528
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -24.414
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -30.446
Dist. restrs. and SS energy: 9.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -442.110166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.110166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.136465 (E_RNA)
where:
Base-Base interactions energy: -324.897
where: short stacking energy: -123.575
Base-Backbone interact. energy: -0.552
local terms energy: -119.687708
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -22.753
flat angles P-C4'-P energy: -15.004
tors. eta vs tors. theta energy: -35.646
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -394.568611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.568611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.986630 (E_RNA)
where:
Base-Base interactions energy: -290.346
where: short stacking energy: -104.281
Base-Backbone interact. energy: 0.251
local terms energy: -107.891919
where:
bonds (distance) C4'-P energy: -17.296
bonds (distance) P-C4' energy: -21.936
flat angles C4'-P-C4' energy: -26.157
flat angles P-C4'-P energy: -12.072
tors. eta vs tors. theta energy: -30.431
Dist. restrs. and SS energy: 3.418 (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: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -393.689625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.689625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.455916 (E_RNA)
where:
Base-Base interactions energy: -287.107
where: short stacking energy: -110.002
Base-Backbone interact. energy: -0.420
local terms energy: -115.928965
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -14.768
tors. eta vs tors. theta energy: -35.766
Dist. restrs. and SS energy: 9.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -545.951586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.951586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.176803 (E_RNA)
where:
Base-Base interactions energy: -394.245
where: short stacking energy: -153.859
Base-Backbone interact. energy: -0.006
local terms energy: -151.926575
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -20.509
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -545.814388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.814388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.986089 (E_RNA)
where:
Base-Base interactions energy: -391.040
where: short stacking energy: -147.873
Base-Backbone interact. energy: 0.547
local terms energy: -155.493046
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -26.062
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -537.593061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.593061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.778740 (E_RNA)
where:
Base-Base interactions energy: -383.886
where: short stacking energy: -146.805
Base-Backbone interact. energy: 1.844
local terms energy: -155.736572
where:
bonds (distance) C4'-P energy: -19.809
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -48.172
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: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -491.367181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.367181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.791032 (E_RNA)
where:
Base-Base interactions energy: -343.942
where: short stacking energy: -128.476
Base-Backbone interact. energy: -0.179
local terms energy: -147.670276
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -41.620
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -514.246387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.246387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.138123 (E_RNA)
where:
Base-Base interactions energy: -386.873
where: short stacking energy: -133.311
Base-Backbone interact. energy: -0.977
local terms energy: -130.288205
where:
bonds (distance) C4'-P energy: -27.624
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -23.208
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -39.284
Dist. restrs. and SS energy: 3.892 (S_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: -459.587429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.587429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.909822 (E_RNA)
where:
Base-Base interactions energy: -326.999
where: short stacking energy: -130.620
Base-Backbone interact. energy: -0.257
local terms energy: -136.653452
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -38.271
Dist. restrs. and SS energy: 4.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -443.251004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.828098 (E_RNA)
where:
Base-Base interactions energy: -310.730
where: short stacking energy: -120.528
Base-Backbone interact. energy: -0.393
local terms energy: -135.704645
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -16.560
tors. eta vs tors. theta energy: -36.739
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: 8, replica: 4
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -424.731261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.731261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.342244 (E_RNA)
where:
Base-Base interactions energy: -319.217
where: short stacking energy: -120.729
Base-Backbone interact. energy: 2.370
local terms energy: -115.495920
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -15.513
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -35.206
Dist. restrs. and SS energy: 7.611 (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: 20
Temperature: 1.300000
Total energy: -414.173294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.173294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.506019 (E_RNA)
where:
Base-Base interactions energy: -303.336
where: short stacking energy: -114.474
Base-Backbone interact. energy: -0.338
local terms energy: -121.832150
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -21.167
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -15.247
tors. eta vs tors. theta energy: -34.841
Dist. restrs. and SS energy: 11.333 (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: 20
Temperature: 1.350000
Total energy: -409.015430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.015430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.794620 (E_RNA)
where:
Base-Base interactions energy: -296.978
where: short stacking energy: -120.141
Base-Backbone interact. energy: -0.208
local terms energy: -118.607832
where:
bonds (distance) C4'-P energy: -24.531
bonds (distance) P-C4' energy: -21.696
flat angles C4'-P-C4' energy: -25.737
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -28.200
Dist. restrs. and SS energy: 6.779 (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: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -549.418492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.418492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.723097 (E_RNA)
where:
Base-Base interactions energy: -393.109
where: short stacking energy: -146.287
Base-Backbone interact. energy: -0.010
local terms energy: -157.604078
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -44.394
Dist. restrs. and SS energy: 1.305 (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: 5
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -542.256403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.256403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.474919 (E_RNA)
where:
Base-Base interactions energy: -386.593
where: short stacking energy: -150.498
Base-Backbone interact. energy: -0.298
local terms energy: -155.584516
where:
bonds (distance) C4'-P energy: -24.350
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -34.103
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -538.160857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.160857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.544862 (E_RNA)
where:
Base-Base interactions energy: -375.518
where: short stacking energy: -143.463
Base-Backbone interact. energy: -0.019
local terms energy: -163.008252
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -511.802012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.802012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.053424 (E_RNA)
where:
Base-Base interactions energy: -378.611
where: short stacking energy: -138.918
Base-Backbone interact. energy: 0.184
local terms energy: -139.626653
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -41.439
Dist. restrs. and SS energy: 6.251 (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: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -500.351800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.351800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.793335 (E_RNA)
where:
Base-Base interactions energy: -360.634
where: short stacking energy: -138.084
Base-Backbone interact. energy: -0.305
local terms energy: -139.854540
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -43.032
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -454.375917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.375917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.052325 (E_RNA)
where:
Base-Base interactions energy: -325.311
where: short stacking energy: -121.962
Base-Backbone interact. energy: -1.676
local terms energy: -132.065297
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -33.909
Dist. restrs. and SS energy: 4.676 (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: 6
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -440.263281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.263281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.972672 (E_RNA)
where:
Base-Base interactions energy: -310.232
where: short stacking energy: -114.277
Base-Backbone interact. energy: -0.111
local terms energy: -133.629482
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -12.796
tors. eta vs tors. theta energy: -33.510
Dist. restrs. and SS energy: 3.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -424.438738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.438738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.168532 (E_RNA)
where:
Base-Base interactions energy: -297.707
where: short stacking energy: -110.637
Base-Backbone interact. energy: -0.872
local terms energy: -132.589075
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -32.735
Dist. restrs. and SS energy: 6.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -405.438431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.438431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.686501 (E_RNA)
where:
Base-Base interactions energy: -302.077
where: short stacking energy: -106.014
Base-Backbone interact. energy: 1.284
local terms energy: -108.892979
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -16.369
flat angles C4'-P-C4' energy: -23.767
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -29.969
Dist. restrs. and SS energy: 4.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -439.398875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.398875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.866261 (E_RNA)
where:
Base-Base interactions energy: -310.406
where: short stacking energy: -113.305
Base-Backbone interact. energy: 0.129
local terms energy: -132.589785
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -33.245
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -555.304349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.304349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.452127 (E_RNA)
where:
Base-Base interactions energy: -395.329
where: short stacking energy: -152.264
Base-Backbone interact. energy: -0.011
local terms energy: -160.112177
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -32.225
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -50.697
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -539.557884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.557884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.776955 (E_RNA)
where:
Base-Base interactions energy: -382.136
where: short stacking energy: -142.243
Base-Backbone interact. energy: -0.025
local terms energy: -157.615358
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -46.301
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -540.038478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.038478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.231535 (E_RNA)
where:
Base-Base interactions energy: -391.827
where: short stacking energy: -152.230
Base-Backbone interact. energy: 0.400
local terms energy: -148.804816
where:
bonds (distance) C4'-P energy: -17.525
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -520.642262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.642262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.025394 (E_RNA)
where:
Base-Base interactions energy: -371.045
where: short stacking energy: -134.685
Base-Backbone interact. energy: -1.649
local terms energy: -151.330883
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -37.887
Dist. restrs. and SS energy: 3.383 (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: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -496.082845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.082845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.240532 (E_RNA)
where:
Base-Base interactions energy: -360.553
where: short stacking energy: -135.457
Base-Backbone interact. energy: -0.335
local terms energy: -135.494277
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -38.992
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -469.563123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.563123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.197485 (E_RNA)
where:
Base-Base interactions energy: -332.472
where: short stacking energy: -121.774
Base-Backbone interact. energy: -0.549
local terms energy: -138.176201
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -33.299
Dist. restrs. and SS energy: 1.634 (S_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: 22
Temperature: 1.200000
Total energy: -427.995660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.995660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.880800 (E_RNA)
where:
Base-Base interactions energy: -317.270
where: short stacking energy: -119.033
Base-Backbone interact. energy: 0.840
local terms energy: -120.450026
where:
bonds (distance) C4'-P energy: -19.490
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -25.842
flat angles P-C4'-P energy: -15.867
tors. eta vs tors. theta energy: -36.641
Dist. restrs. and SS energy: 8.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -440.521525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.521525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.927340 (E_RNA)
where:
Base-Base interactions energy: -318.214
where: short stacking energy: -115.577
Base-Backbone interact. energy: -0.066
local terms energy: -124.646990
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -21.727
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -18.052
tors. eta vs tors. theta energy: -34.236
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -445.024447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.024447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.669396 (E_RNA)
where:
Base-Base interactions energy: -324.141
where: short stacking energy: -121.089
Base-Backbone interact. energy: -0.395
local terms energy: -122.132711
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -26.723
flat angles P-C4'-P energy: -15.130
tors. eta vs tors. theta energy: -32.816
Dist. restrs. and SS energy: 1.645 (S_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: 22
Temperature: 1.350000
Total energy: -397.726005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.726005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.346479 (E_RNA)
where:
Base-Base interactions energy: -278.652
where: short stacking energy: -106.739
Base-Backbone interact. energy: 0.696
local terms energy: -127.390816
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -21.350
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -34.471
Dist. restrs. and SS energy: 7.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -554.808881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.808881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.005678 (E_RNA)
where:
Base-Base interactions energy: -398.251
where: short stacking energy: -159.664
Base-Backbone interact. energy: -0.004
local terms energy: -156.750927
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -49.451
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: 10
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -556.607491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.607491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.835454 (E_RNA)
where:
Base-Base interactions energy: -391.997
where: short stacking energy: -153.465
Base-Backbone interact. energy: -0.181
local terms energy: -164.658067
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -534.186071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.186071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.354667 (E_RNA)
where:
Base-Base interactions energy: -386.435
where: short stacking energy: -143.670
Base-Backbone interact. energy: -0.055
local terms energy: -147.864332
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -44.995
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: 8
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -530.501016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.501016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.606067 (E_RNA)
where:
Base-Base interactions energy: -379.685
where: short stacking energy: -135.668
Base-Backbone interact. energy: -2.431
local terms energy: -149.490375
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -43.560
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: 9
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -496.168236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.168236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.563510 (E_RNA)
where:
Base-Base interactions energy: -361.491
where: short stacking energy: -133.040
Base-Backbone interact. energy: -0.127
local terms energy: -134.944986
where:
bonds (distance) C4'-P energy: -26.320
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -22.516
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -37.490
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: 7
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -494.372876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.372876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.842685 (E_RNA)
where:
Base-Base interactions energy: -355.714
where: short stacking energy: -130.655
Base-Backbone interact. energy: -2.055
local terms energy: -137.073195
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -27.184
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -39.012
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: 23
Temperature: 1.200000
Total energy: -417.957692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.957692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.163105 (E_RNA)
where:
Base-Base interactions energy: -290.261
where: short stacking energy: -104.369
Base-Backbone interact. energy: 0.856
local terms energy: -136.758110
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -33.729
Dist. restrs. and SS energy: 8.205 (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: 23
Temperature: 1.250000
Total energy: -486.525782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.525782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.525264 (E_RNA)
where:
Base-Base interactions energy: -356.676
where: short stacking energy: -134.517
Base-Backbone interact. energy: -0.670
local terms energy: -130.179201
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -23.920
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -44.146
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: 9, replica: 6
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -423.546790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.546790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.298612 (E_RNA)
where:
Base-Base interactions energy: -303.271
where: short stacking energy: -109.858
Base-Backbone interact. energy: -0.295
local terms energy: -121.732336
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -21.797
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -31.323
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -406.064874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.064874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.431809 (E_RNA)
where:
Base-Base interactions energy: -303.613
where: short stacking energy: -108.964
Base-Backbone interact. energy: 0.702
local terms energy: -107.520267
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -15.363
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -31.196
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -554.052959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.052959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.136614 (E_RNA)
where:
Base-Base interactions energy: -393.442
where: short stacking energy: -155.364
Base-Backbone interact. energy: -0.019
local terms energy: -160.675629
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -48.948
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: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -546.178657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.178657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.395358 (E_RNA)
where:
Base-Base interactions energy: -384.533
where: short stacking energy: -146.185
Base-Backbone interact. energy: -0.001
local terms energy: -161.860862
where:
bonds (distance) C4'-P energy: -24.877
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -27.365
tors. eta vs tors. theta energy: -47.593
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: 8
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -536.643375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.643375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.833082 (E_RNA)
where:
Base-Base interactions energy: -387.483
where: short stacking energy: -127.594
Base-Backbone interact. energy: -0.703
local terms energy: -148.647204
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -26.760
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -42.018
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -525.382919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.382919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.467239 (E_RNA)
where:
Base-Base interactions energy: -381.787
where: short stacking energy: -149.096
Base-Backbone interact. energy: -0.036
local terms energy: -143.681113
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -19.025
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -493.959384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.959384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.332536 (E_RNA)
where:
Base-Base interactions energy: -356.148
where: short stacking energy: -130.259
Base-Backbone interact. energy: -0.147
local terms energy: -138.037475
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -23.234
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -36.851
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: 7
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -507.780773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.780773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.022259 (E_RNA)
where:
Base-Base interactions energy: -376.255
where: short stacking energy: -145.358
Base-Backbone interact. energy: -0.798
local terms energy: -130.969475
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -25.398
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -40.421
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -511.701983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.701983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.967785 (E_RNA)
where:
Base-Base interactions energy: -374.549
where: short stacking energy: -148.010
Base-Backbone interact. energy: 1.343
local terms energy: -138.762631
where:
bonds (distance) C4'-P energy: -24.857
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -15.292
tors. eta vs tors. theta energy: -44.220
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: 8, replica: 2
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -401.528419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.528419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.171991 (E_RNA)
where:
Base-Base interactions energy: -285.432
where: short stacking energy: -113.130
Base-Backbone interact. energy: -0.212
local terms energy: -123.978789
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -33.956
Dist. restrs. and SS energy: 7.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -414.687595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.687595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.718948 (E_RNA)
where:
Base-Base interactions energy: -309.281
where: short stacking energy: -126.559
Base-Backbone interact. energy: -1.327
local terms energy: -111.110711
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -8.986
flat angles C4'-P-C4' energy: -22.193
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -36.507
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -413.034900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.034900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.146202 (E_RNA)
where:
Base-Base interactions energy: -293.558
where: short stacking energy: -112.442
Base-Backbone interact. energy: -0.388
local terms energy: -125.200111
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -14.198
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -35.886
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: 1, replica: 5
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -560.867423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.867423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.155642 (E_RNA)
where:
Base-Base interactions energy: -397.914
where: short stacking energy: -161.633
Base-Backbone interact. energy: -0.006
local terms energy: -163.235695
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -49.725
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: 8
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -549.011576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.011576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.824023 (E_RNA)
where:
Base-Base interactions energy: -396.107
where: short stacking energy: -146.203
Base-Backbone interact. energy: 0.885
local terms energy: -155.358339
where:
bonds (distance) C4'-P energy: -29.929
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -41.662
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -545.543806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.543806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.803687 (E_RNA)
where:
Base-Base interactions energy: -385.016
where: short stacking energy: -150.516
Base-Backbone interact. energy: -0.001
local terms energy: -160.787004
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -26.858
tors. eta vs tors. theta energy: -47.409
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: 9
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -515.223256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.223256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.580732 (E_RNA)
where:
Base-Base interactions energy: -365.207
where: short stacking energy: -138.247
Base-Backbone interact. energy: -0.551
local terms energy: -150.822014
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -26.579
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -43.037
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: 5, replica: 1
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -512.468946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.468946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.963585 (E_RNA)
where:
Base-Base interactions energy: -369.190
where: short stacking energy: -145.267
Base-Backbone interact. energy: -0.026
local terms energy: -143.747843
where:
bonds (distance) C4'-P energy: -17.394
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -43.158
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: 7
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -516.912324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.912324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.462340 (E_RNA)
where:
Base-Base interactions energy: -371.228
where: short stacking energy: -142.380
Base-Backbone interact. energy: -1.102
local terms energy: -145.132792
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -25.013
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -45.652
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: 3
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -491.133775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.133775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.579301 (E_RNA)
where:
Base-Base interactions energy: -352.944
where: short stacking energy: -132.616
Base-Backbone interact. energy: -0.005
local terms energy: -138.630191
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -43.823
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -402.153347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.153347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.961869 (E_RNA)
where:
Base-Base interactions energy: -293.419
where: short stacking energy: -113.631
Base-Backbone interact. energy: -1.116
local terms energy: -115.426349
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -23.210
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -33.141
Dist. restrs. and SS energy: 7.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -407.373991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.373991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.992156 (E_RNA)
where:
Base-Base interactions energy: -299.854
where: short stacking energy: -112.781
Base-Backbone interact. energy: -0.456
local terms energy: -111.682104
where:
bonds (distance) C4'-P energy: -16.129
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -21.593
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -31.442
Dist. restrs. and SS energy: 4.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -389.959308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.959308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.440705 (E_RNA)
where:
Base-Base interactions energy: -290.685
where: short stacking energy: -112.838
Base-Backbone interact. energy: -0.259
local terms energy: -103.924028
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -24.103
flat angles C4'-P-C4' energy: -19.513
flat angles P-C4'-P energy: -8.136
tors. eta vs tors. theta energy: -31.065
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -557.041580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.041580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.241426 (E_RNA)
where:
Base-Base interactions energy: -392.329
where: short stacking energy: -152.373
Base-Backbone interact. energy: -0.002
local terms energy: -164.910767
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -33.803
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -50.981
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -558.331302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.331302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.702317 (E_RNA)
where:
Base-Base interactions energy: -410.034
where: short stacking energy: -142.242
Base-Backbone interact. energy: -0.883
local terms energy: -147.786019
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -40.706
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: 10
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -551.646995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.646995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.814293 (E_RNA)
where:
Base-Base interactions energy: -395.583
where: short stacking energy: -151.096
Base-Backbone interact. energy: -0.002
local terms energy: -156.228963
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -27.969
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -48.947
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: 9
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -518.386226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.420080 (E_RNA)
where:
Base-Base interactions energy: -372.273
where: short stacking energy: -142.180
Base-Backbone interact. energy: 1.458
local terms energy: -147.604839
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -43.529
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -509.416821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.416821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.514611 (E_RNA)
where:
Base-Base interactions energy: -368.951
where: short stacking energy: -139.614
Base-Backbone interact. energy: -0.115
local terms energy: -142.355686
where:
bonds (distance) C4'-P energy: -21.283
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -40.988
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -506.651570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.651570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.320840 (E_RNA)
where:
Base-Base interactions energy: -359.568
where: short stacking energy: -144.197
Base-Backbone interact. energy: -0.466
local terms energy: -147.286772
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -42.213
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: 7, replica: 3
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -510.135779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.135779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.681455 (E_RNA)
where:
Base-Base interactions energy: -374.042
where: short stacking energy: -139.519
Base-Backbone interact. energy: 0.406
local terms energy: -137.044701
where:
bonds (distance) C4'-P energy: -29.123
bonds (distance) P-C4' energy: -22.813
flat angles C4'-P-C4' energy: -25.303
flat angles P-C4'-P energy: -18.509
tors. eta vs tors. theta energy: -41.297
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: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -417.072378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.072378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.495547 (E_RNA)
where:
Base-Base interactions energy: -308.672
where: short stacking energy: -110.982
Base-Backbone interact. energy: -0.778
local terms energy: -112.045432
where:
bonds (distance) C4'-P energy: -19.180
bonds (distance) P-C4' energy: -20.338
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -34.692
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -404.544900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.544900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.353968 (E_RNA)
where:
Base-Base interactions energy: -291.341
where: short stacking energy: -106.192
Base-Backbone interact. energy: -0.324
local terms energy: -123.180995
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -34.256
Dist. restrs. and SS energy: 8.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -398.100647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.100647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.160139 (E_RNA)
where:
Base-Base interactions energy: -296.856
where: short stacking energy: -108.290
Base-Backbone interact. energy: 1.462
local terms energy: -108.766444
where:
bonds (distance) C4'-P energy: -20.446
bonds (distance) P-C4' energy: -21.862
flat angles C4'-P-C4' energy: -22.080
flat angles P-C4'-P energy: -11.363
tors. eta vs tors. theta energy: -33.016
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: 5
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -562.528785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.528785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.579635 (E_RNA)
where:
Base-Base interactions energy: -396.945
where: short stacking energy: -156.149
Base-Backbone interact. energy: -0.001
local terms energy: -165.634432
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -49.179
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: 10
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -546.605239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.605239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.897655 (E_RNA)
where:
Base-Base interactions energy: -403.513
where: short stacking energy: -165.113
Base-Backbone interact. energy: -0.003
local terms energy: -143.381425
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -50.673
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -546.465745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.465745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.271141 (E_RNA)
where:
Base-Base interactions energy: -402.986
where: short stacking energy: -146.073
Base-Backbone interact. energy: -0.810
local terms energy: -144.475443
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -19.426
tors. eta vs tors. theta energy: -43.615
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -541.807142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.807142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.160717 (E_RNA)
where:
Base-Base interactions energy: -386.175
where: short stacking energy: -152.821
Base-Backbone interact. energy: -0.002
local terms energy: -155.984121
where:
bonds (distance) C4'-P energy: -31.107
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -47.063
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: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -510.742442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.381365 (E_RNA)
where:
Base-Base interactions energy: -376.016
where: short stacking energy: -142.458
Base-Backbone interact. energy: -0.201
local terms energy: -135.163955
where:
bonds (distance) C4'-P energy: -24.930
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -21.379
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -41.739
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: 6, replica: 3
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -511.559142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.559142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.793352 (E_RNA)
where:
Base-Base interactions energy: -358.964
where: short stacking energy: -134.069
Base-Backbone interact. energy: 0.590
local terms energy: -154.020568
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -27.064
flat angles P-C4'-P energy: -27.478
tors. eta vs tors. theta energy: -45.907
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -499.043460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.043460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.377456 (E_RNA)
where:
Base-Base interactions energy: -357.162
where: short stacking energy: -138.694
Base-Backbone interact. energy: 0.785
local terms energy: -143.000652
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -44.728
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -432.599442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.599442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.618340 (E_RNA)
where:
Base-Base interactions energy: -317.369
where: short stacking energy: -116.992
Base-Backbone interact. energy: -0.536
local terms energy: -118.714047
where:
bonds (distance) C4'-P energy: -16.836
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -26.513
flat angles P-C4'-P energy: -18.130
tors. eta vs tors. theta energy: -35.756
Dist. restrs. and SS energy: 4.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -418.393638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.393638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.215109 (E_RNA)
where:
Base-Base interactions energy: -296.094
where: short stacking energy: -109.392
Base-Backbone interact. energy: -1.338
local terms energy: -130.763769
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -26.189
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -30.124
Dist. restrs. and SS energy: 8.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -391.223804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.223804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.078820 (E_RNA)
where:
Base-Base interactions energy: -286.546
where: short stacking energy: -114.015
Base-Backbone interact. energy: 0.777
local terms energy: -116.310546
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -33.594
Dist. restrs. and SS energy: 10.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -564.198243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.198243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.005836 (E_RNA)
where:
Base-Base interactions energy: -402.948
where: short stacking energy: -159.810
Base-Backbone interact. energy: -0.011
local terms energy: -162.047051
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -49.321
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -552.587351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.587351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.964270 (E_RNA)
where:
Base-Base interactions energy: -386.642
where: short stacking energy: -147.405
Base-Backbone interact. energy: -0.001
local terms energy: -166.321037
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -47.470
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -536.271291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.271291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.481813 (E_RNA)
where:
Base-Base interactions energy: -384.853
where: short stacking energy: -151.819
Base-Backbone interact. energy: -0.083
local terms energy: -151.545912
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -47.040
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -527.938169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.938169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.517622 (E_RNA)
where:
Base-Base interactions energy: -386.535
where: short stacking energy: -125.516
Base-Backbone interact. energy: -2.358
local terms energy: -140.805874
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -37.085
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -520.000246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.000246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.170456 (E_RNA)
where:
Base-Base interactions energy: -371.557
where: short stacking energy: -136.486
Base-Backbone interact. energy: -0.338
local terms energy: -148.275770
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -31.305
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -44.920
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: 9
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -493.786293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.786293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.458116 (E_RNA)
where:
Base-Base interactions energy: -360.536
where: short stacking energy: -141.887
Base-Backbone interact. energy: 0.079
local terms energy: -134.001726
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -493.609522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.609522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.231643 (E_RNA)
where:
Base-Base interactions energy: -359.907
where: short stacking energy: -136.004
Base-Backbone interact. energy: -0.414
local terms energy: -133.910464
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -24.816
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -43.962
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: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -441.086866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.086866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.947710 (E_RNA)
where:
Base-Base interactions energy: -300.926
where: short stacking energy: -116.370
Base-Backbone interact. energy: -1.016
local terms energy: -145.005438
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -31.323
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -32.439
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -410.992885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.992885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.198522 (E_RNA)
where:
Base-Base interactions energy: -292.084
where: short stacking energy: -107.925
Base-Backbone interact. energy: 0.243
local terms energy: -127.470601
where:
bonds (distance) C4'-P energy: -25.586
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -30.329
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.113 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -361.419063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.419063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.001782 (E_RNA)
where:
Base-Base interactions energy: -260.704
where: short stacking energy: -93.226
Base-Backbone interact. energy: 1.954
local terms energy: -108.251996
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -18.400
flat angles P-C4'-P energy: -8.812
tors. eta vs tors. theta energy: -32.605
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -551.500307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.500307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.638967 (E_RNA)
where:
Base-Base interactions energy: -392.200
where: short stacking energy: -152.821
Base-Backbone interact. energy: -0.042
local terms energy: -159.397176
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -551.630603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.630603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.940865 (E_RNA)
where:
Base-Base interactions energy: -391.347
where: short stacking energy: -148.066
Base-Backbone interact. energy: -0.001
local terms energy: -160.592915
where:
bonds (distance) C4'-P energy: -21.320
bonds (distance) P-C4' energy: -33.237
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -28.756
tors. eta vs tors. theta energy: -48.331
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: 10
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -549.604840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.604840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.113783 (E_RNA)
where:
Base-Base interactions energy: -386.198
where: short stacking energy: -153.243
Base-Backbone interact. energy: -0.001
local terms energy: -163.914641
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -31.566
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -51.273
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: 8
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -536.613752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.613752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.897703 (E_RNA)
where:
Base-Base interactions energy: -401.207
where: short stacking energy: -136.188
Base-Backbone interact. energy: -0.435
local terms energy: -136.255386
where:
bonds (distance) C4'-P energy: -24.022
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -41.469
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: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -532.711642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.711642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.065877 (E_RNA)
where:
Base-Base interactions energy: -380.018
where: short stacking energy: -144.634
Base-Backbone interact. energy: -0.021
local terms energy: -153.026444
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -44.542
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: 7
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -506.373634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.373634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.874753 (E_RNA)
where:
Base-Base interactions energy: -371.432
where: short stacking energy: -139.258
Base-Backbone interact. energy: -0.989
local terms energy: -134.453211
where:
bonds (distance) C4'-P energy: -17.139
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -39.883
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: 29
Temperature: 1.200000
Total energy: -491.920341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.920341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.327273 (E_RNA)
where:
Base-Base interactions energy: -359.295
where: short stacking energy: -140.903
Base-Backbone interact. energy: -0.256
local terms energy: -132.776503
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -42.558
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: 29
Temperature: 1.250000
Total energy: -433.734425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.734425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.787510 (E_RNA)
where:
Base-Base interactions energy: -320.731
where: short stacking energy: -127.048
Base-Backbone interact. energy: -0.454
local terms energy: -115.602566
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -21.039
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -30.100
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -425.548818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.548818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.182103 (E_RNA)
where:
Base-Base interactions energy: -313.693
where: short stacking energy: -120.028
Base-Backbone interact. energy: -0.857
local terms energy: -117.632055
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -12.530
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -37.144
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -376.111575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.111575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.978583 (E_RNA)
where:
Base-Base interactions energy: -263.069
where: short stacking energy: -83.228
Base-Backbone interact. energy: 0.586
local terms energy: -118.495849
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -23.015
flat angles P-C4'-P energy: -14.765
tors. eta vs tors. theta energy: -30.163
Dist. restrs. and SS energy: 4.867 (S_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: 30
Temperature: 0.900000
Total energy: -562.028471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.028471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.099115 (E_RNA)
where:
Base-Base interactions energy: -397.381
where: short stacking energy: -155.606
Base-Backbone interact. energy: -0.166
local terms energy: -164.551687
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -51.504
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: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -543.316810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.316810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.566130 (E_RNA)
where:
Base-Base interactions energy: -383.497
where: short stacking energy: -149.506
Base-Backbone interact. energy: -0.002
local terms energy: -160.457144
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -33.952
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -49.714
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -534.315398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.315398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.477097 (E_RNA)
where:
Base-Base interactions energy: -402.889
where: short stacking energy: -141.399
Base-Backbone interact. energy: -2.310
local terms energy: -130.278270
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -38.428
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -526.065317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.065317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.768220 (E_RNA)
where:
Base-Base interactions energy: -380.063
where: short stacking energy: -152.039
Base-Backbone interact. energy: -0.588
local terms energy: -146.117852
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -48.701
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: 3
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -537.847601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.847601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.245549 (E_RNA)
where:
Base-Base interactions energy: -390.947
where: short stacking energy: -148.209
Base-Backbone interact. energy: -0.214
local terms energy: -147.316361
where:
bonds (distance) C4'-P energy: -20.823
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -509.271956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.271956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.404191 (E_RNA)
where:
Base-Base interactions energy: -371.098
where: short stacking energy: -135.096
Base-Backbone interact. energy: -0.326
local terms energy: -138.209276
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -23.224
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -18.086
tors. eta vs tors. theta energy: -44.314
Dist. restrs. and SS energy: 0.132 (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: 6
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -464.006692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.511865 (E_RNA)
where:
Base-Base interactions energy: -337.940
where: short stacking energy: -124.845
Base-Backbone interact. energy: 5.027
local terms energy: -133.598879
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -20.920
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -34.529
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -499.069513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.069513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.338614 (E_RNA)
where:
Base-Base interactions energy: -353.580
where: short stacking energy: -133.044
Base-Backbone interact. energy: -0.425
local terms energy: -145.333423
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -41.494
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: 9, replica: 4
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -411.355318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.355318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.073724 (E_RNA)
where:
Base-Base interactions energy: -296.036
where: short stacking energy: -111.292
Base-Backbone interact. energy: -0.554
local terms energy: -118.483916
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -31.380
Dist. restrs. and SS energy: 3.718 (S_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: 30
Temperature: 1.350000
Total energy: -428.468379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.468379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.819313 (E_RNA)
where:
Base-Base interactions energy: -320.175
where: short stacking energy: -116.307
Base-Backbone interact. energy: -1.690
local terms energy: -107.954944
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -21.110
flat angles P-C4'-P energy: -7.701
tors. eta vs tors. theta energy: -32.003
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -558.241210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.241210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.498356 (E_RNA)
where:
Base-Base interactions energy: -384.754
where: short stacking energy: -153.728
Base-Backbone interact. energy: -0.016
local terms energy: -173.728393
where:
bonds (distance) C4'-P energy: -30.382
bonds (distance) P-C4' energy: -34.464
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -28.081
tors. eta vs tors. theta energy: -47.575
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -540.435039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.435039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.794819 (E_RNA)
where:
Base-Base interactions energy: -389.246
where: short stacking energy: -131.103
Base-Backbone interact. energy: -1.753
local terms energy: -149.849245
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -31.814
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -38.884
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -539.919540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.919540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.280892 (E_RNA)
where:
Base-Base interactions energy: -386.993
where: short stacking energy: -149.564
Base-Backbone interact. energy: -0.001
local terms energy: -156.702846
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -50.142
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.416 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -538.178110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.261193 (E_RNA)
where:
Base-Base interactions energy: -380.613
where: short stacking energy: -152.990
Base-Backbone interact. energy: -0.021
local terms energy: -157.751453
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -26.261
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -50.665
Dist. restrs. and SS energy: 0.083 (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: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -520.291628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.291628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.513610 (E_RNA)
where:
Base-Base interactions energy: -379.902
where: short stacking energy: -140.094
Base-Backbone interact. energy: -0.064
local terms energy: -140.547691
where:
bonds (distance) C4'-P energy: -20.969
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -45.419
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: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -457.609528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.609528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.204594 (E_RNA)
where:
Base-Base interactions energy: -321.799
where: short stacking energy: -116.550
Base-Backbone interact. energy: 1.193
local terms energy: -138.599115
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -27.813
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -33.921
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: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -475.686927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.686927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.333180 (E_RNA)
where:
Base-Base interactions energy: -343.906
where: short stacking energy: -124.204
Base-Backbone interact. energy: -0.588
local terms energy: -131.839327
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -41.667
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -494.062673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.062673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.724861 (E_RNA)
where:
Base-Base interactions energy: -347.480
where: short stacking energy: -129.977
Base-Backbone interact. energy: -0.501
local terms energy: -146.744006
where:
bonds (distance) C4'-P energy: -23.558
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -42.411
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: 4
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -407.719017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.719017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.618126 (E_RNA)
where:
Base-Base interactions energy: -297.144
where: short stacking energy: -112.817
Base-Backbone interact. energy: -0.997
local terms energy: -117.476459
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -24.629
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -31.331
Dist. restrs. and SS energy: 7.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -463.638356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.638356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.130909 (E_RNA)
where:
Base-Base interactions energy: -339.819
where: short stacking energy: -125.152
Base-Backbone interact. energy: -0.498
local terms energy: -123.814105
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -34.295
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -564.197314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.197314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.337651 (E_RNA)
where:
Base-Base interactions energy: -398.419
where: short stacking energy: -159.834
Base-Backbone interact. energy: -0.043
local terms energy: -165.875770
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -50.492
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -560.056267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.056267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.507601 (E_RNA)
where:
Base-Base interactions energy: -409.167
where: short stacking energy: -135.122
Base-Backbone interact. energy: -2.546
local terms energy: -148.795051
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -43.613
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: 3
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -534.475114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.475114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.459583 (E_RNA)
where:
Base-Base interactions energy: -383.885
where: short stacking energy: -148.462
Base-Backbone interact. energy: -0.327
local terms energy: -151.246898
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -48.148
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: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -529.044506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.044506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.239650 (E_RNA)
where:
Base-Base interactions energy: -386.181
where: short stacking energy: -148.080
Base-Backbone interact. energy: -0.006
local terms energy: -144.764938
where:
bonds (distance) C4'-P energy: -23.057
bonds (distance) P-C4' energy: -22.937
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -47.088
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -531.998983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.998983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.255837 (E_RNA)
where:
Base-Base interactions energy: -382.477
where: short stacking energy: -145.398
Base-Backbone interact. energy: -0.217
local terms energy: -149.562600
where:
bonds (distance) C4'-P energy: -21.872
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -45.576
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: 6, replica: 6
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -470.408773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.408773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.751714 (E_RNA)
where:
Base-Base interactions energy: -337.916
where: short stacking energy: -125.300
Base-Backbone interact. energy: 0.354
local terms energy: -134.190045
where:
bonds (distance) C4'-P energy: -24.262
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -34.763
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -493.143276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.143276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.436786 (E_RNA)
where:
Base-Base interactions energy: -367.792
where: short stacking energy: -137.903
Base-Backbone interact. energy: -0.286
local terms energy: -125.359169
where:
bonds (distance) C4'-P energy: -16.439
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -43.961
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -478.170410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.170410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.484709 (E_RNA)
where:
Base-Base interactions energy: -342.337
where: short stacking energy: -123.080
Base-Backbone interact. energy: 0.393
local terms energy: -136.540692
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -41.791
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -460.559142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.559142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.181748 (E_RNA)
where:
Base-Base interactions energy: -330.792
where: short stacking energy: -120.158
Base-Backbone interact. energy: -0.778
local terms energy: -129.612254
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -27.060
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -42.991
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: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -391.794940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.794940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.812607 (E_RNA)
where:
Base-Base interactions energy: -292.555
where: short stacking energy: -106.968
Base-Backbone interact. energy: 3.314
local terms energy: -107.571183
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -22.586
flat angles C4'-P-C4' energy: -23.396
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -25.884
Dist. restrs. and SS energy: 5.018 (S_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: -567.993176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.128318 (E_RNA)
where:
Base-Base interactions energy: -397.484
where: short stacking energy: -156.836
Base-Backbone interact. energy: -0.001
local terms energy: -170.643909
where:
bonds (distance) C4'-P energy: -30.185
bonds (distance) P-C4' energy: -32.046
flat angles C4'-P-C4' energy: -36.406
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -48.451
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -552.945703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.945703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.195297 (E_RNA)
where:
Base-Base interactions energy: -394.475
where: short stacking energy: -155.499
Base-Backbone interact. energy: -0.011
local terms energy: -158.709506
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -35.216
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -49.168
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -544.580809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.580809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.757465 (E_RNA)
where:
Base-Base interactions energy: -399.201
where: short stacking energy: -135.564
Base-Backbone interact. energy: -1.170
local terms energy: -145.420300
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -27.186
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -38.955
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -517.176090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.176090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.453121 (E_RNA)
where:
Base-Base interactions energy: -375.669
where: short stacking energy: -143.542
Base-Backbone interact. energy: -0.078
local terms energy: -141.705809
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -22.393
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -521.166872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.166872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.993984 (E_RNA)
where:
Base-Base interactions energy: -384.986
where: short stacking energy: -149.651
Base-Backbone interact. energy: -0.001
local terms energy: -137.006938
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -26.860
flat angles P-C4'-P energy: -13.952
tors. eta vs tors. theta energy: -48.551
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: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -508.391636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.391636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.660098 (E_RNA)
where:
Base-Base interactions energy: -360.199
where: short stacking energy: -135.413
Base-Backbone interact. energy: -0.650
local terms energy: -147.810679
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -38.446
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -440.874991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.874991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.666021 (E_RNA)
where:
Base-Base interactions energy: -316.706
where: short stacking energy: -118.578
Base-Backbone interact. energy: 1.434
local terms energy: -127.394526
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -28.337
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -512.974603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.974603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.816543 (E_RNA)
where:
Base-Base interactions energy: -368.980
where: short stacking energy: -140.827
Base-Backbone interact. energy: -0.048
local terms energy: -144.788206
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -24.359
tors. eta vs tors. theta energy: -45.702
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -476.219935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.219935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.409529 (E_RNA)
where:
Base-Base interactions energy: -343.861
where: short stacking energy: -126.668
Base-Backbone interact. energy: 0.029
local terms energy: -134.222358
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -18.741
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -401.989126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.989126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.979462 (E_RNA)
where:
Base-Base interactions energy: -287.612
where: short stacking energy: -103.179
Base-Backbone interact. energy: -1.242
local terms energy: -117.125320
where:
bonds (distance) C4'-P energy: -17.698
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -20.452
flat angles P-C4'-P energy: -16.148
tors. eta vs tors. theta energy: -35.878
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -555.766357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.766357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.982564 (E_RNA)
where:
Base-Base interactions energy: -396.863
where: short stacking energy: -155.244
Base-Backbone interact. energy: -0.002
local terms energy: -159.117212
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -31.750
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -553.109041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.109041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.750392 (E_RNA)
where:
Base-Base interactions energy: -390.206
where: short stacking energy: -151.521
Base-Backbone interact. energy: -0.016
local terms energy: -163.528987
where:
bonds (distance) C4'-P energy: -31.678
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -48.701
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: 5
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -533.821475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.821475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.007452 (E_RNA)
where:
Base-Base interactions energy: -379.931
where: short stacking energy: -149.515
Base-Backbone interact. energy: -0.159
local terms energy: -155.884583
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -35.028
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -47.646
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -545.409601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.409601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.862082 (E_RNA)
where:
Base-Base interactions energy: -399.494
where: short stacking energy: -139.676
Base-Backbone interact. energy: -1.842
local terms energy: -144.526812
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -40.650
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: 34
Temperature: 1.100000
Total energy: -538.886484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.886484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.509059 (E_RNA)
where:
Base-Base interactions energy: -388.852
where: short stacking energy: -155.929
Base-Backbone interact. energy: -0.023
local terms energy: -150.633721
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -496.661368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.661368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.153034 (E_RNA)
where:
Base-Base interactions energy: -355.159
where: short stacking energy: -135.344
Base-Backbone interact. energy: -0.266
local terms energy: -141.727766
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -37.464
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -516.153783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.153783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.317645 (E_RNA)
where:
Base-Base interactions energy: -376.573
where: short stacking energy: -138.827
Base-Backbone interact. energy: -0.091
local terms energy: -139.653778
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -24.830
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -421.841104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.841104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.262958 (E_RNA)
where:
Base-Base interactions energy: -309.900
where: short stacking energy: -108.047
Base-Backbone interact. energy: 1.895
local terms energy: -114.775712
where:
bonds (distance) C4'-P energy: -20.222
bonds (distance) P-C4' energy: -23.460
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -31.323
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -408.639571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.639571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.457772 (E_RNA)
where:
Base-Base interactions energy: -299.514
where: short stacking energy: -103.962
Base-Backbone interact. energy: -0.417
local terms energy: -113.526832
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -25.477
flat angles P-C4'-P energy: -12.451
tors. eta vs tors. theta energy: -29.581
Dist. restrs. and SS energy: 4.818 (S_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: 34
Temperature: 1.350000
Total energy: -460.002342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.620176 (E_RNA)
where:
Base-Base interactions energy: -325.757
where: short stacking energy: -119.526
Base-Backbone interact. energy: -0.880
local terms energy: -133.991945
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -34.508
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -558.921563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.921563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.626280 (E_RNA)
where:
Base-Base interactions energy: -393.419
where: short stacking energy: -154.569
Base-Backbone interact. energy: -0.677
local terms energy: -166.530677
where:
bonds (distance) C4'-P energy: -30.833
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -48.297
Dist. restrs. and SS energy: 1.705 (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: 35
Temperature: 0.950000
Total energy: -546.851663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.851663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.528640 (E_RNA)
where:
Base-Base interactions energy: -387.670
where: short stacking energy: -153.858
Base-Backbone interact. energy: -0.002
local terms energy: -160.842867
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -534.364433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.364433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.495980 (E_RNA)
where:
Base-Base interactions energy: -388.959
where: short stacking energy: -150.723
Base-Backbone interact. energy: -0.167
local terms energy: -145.535583
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -20.181
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -533.196745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.196745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.680926 (E_RNA)
where:
Base-Base interactions energy: -386.550
where: short stacking energy: -153.015
Base-Backbone interact. energy: -0.001
local terms energy: -147.129426
where:
bonds (distance) C4'-P energy: -20.533
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -533.030625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.030625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.369501 (E_RNA)
where:
Base-Base interactions energy: -390.343
where: short stacking energy: -136.054
Base-Backbone interact. energy: -2.394
local terms energy: -143.315263
where:
bonds (distance) C4'-P energy: -29.101
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -39.151
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -516.162204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.162204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.389085 (E_RNA)
where:
Base-Base interactions energy: -369.691
where: short stacking energy: -143.565
Base-Backbone interact. energy: -0.020
local terms energy: -147.862601
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -24.252
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -478.012413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.012413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.988100 (E_RNA)
where:
Base-Base interactions energy: -352.284
where: short stacking energy: -130.149
Base-Backbone interact. energy: -0.812
local terms energy: -125.891422
where:
bonds (distance) C4'-P energy: -17.467
bonds (distance) P-C4' energy: -21.953
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -39.512
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: 8, replica: 6
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -463.925800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.925800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.256460 (E_RNA)
where:
Base-Base interactions energy: -334.638
where: short stacking energy: -131.040
Base-Backbone interact. energy: -0.478
local terms energy: -131.140078
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -34.020
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -421.957903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.957903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.838542 (E_RNA)
where:
Base-Base interactions energy: -309.053
where: short stacking energy: -105.924
Base-Backbone interact. energy: -1.054
local terms energy: -118.731330
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -24.740
flat angles P-C4'-P energy: -16.082
tors. eta vs tors. theta energy: -34.079
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -457.166769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.166769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.354921 (E_RNA)
where:
Base-Base interactions energy: -332.607
where: short stacking energy: -123.123
Base-Backbone interact. energy: -0.907
local terms energy: -124.125080
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -38.063
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -558.960364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.063660 (E_RNA)
where:
Base-Base interactions energy: -398.784
where: short stacking energy: -159.388
Base-Backbone interact. energy: -0.692
local terms energy: -159.587618
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -26.319
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -550.599052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.599052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.160617 (E_RNA)
where:
Base-Base interactions energy: -394.306
where: short stacking energy: -149.464
Base-Backbone interact. energy: -0.005
local terms energy: -156.850095
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -45.829
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -550.624569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.842994 (E_RNA)
where:
Base-Base interactions energy: -395.129
where: short stacking energy: -159.345
Base-Backbone interact. energy: 0.390
local terms energy: -156.103980
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -25.301
flat angles C4'-P-C4' energy: -35.235
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -47.969
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: 10
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -545.482208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.482208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.606112 (E_RNA)
where:
Base-Base interactions energy: -388.983
where: short stacking energy: -154.240
Base-Backbone interact. energy: -0.025
local terms energy: -156.598376
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -34.249
flat angles C4'-P-C4' energy: -27.885
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -49.558
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: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -512.190061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.190061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.664186 (E_RNA)
where:
Base-Base interactions energy: -384.723
where: short stacking energy: -145.097
Base-Backbone interact. energy: -0.102
local terms energy: -127.839614
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -22.418
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -42.781
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -525.402933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.402933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.368744 (E_RNA)
where:
Base-Base interactions energy: -386.114
where: short stacking energy: -132.064
Base-Backbone interact. energy: -2.352
local terms energy: -138.902787
where:
bonds (distance) C4'-P energy: -22.962
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -41.023
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -498.729186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.729186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.010665 (E_RNA)
where:
Base-Base interactions energy: -360.957
where: short stacking energy: -136.724
Base-Backbone interact. energy: -1.089
local terms energy: -136.964549
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -21.051
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -39.637
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -416.761524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.761524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.260459 (E_RNA)
where:
Base-Base interactions energy: -296.646
where: short stacking energy: -122.489
Base-Backbone interact. energy: 1.174
local terms energy: -123.950756
where:
bonds (distance) C4'-P energy: -26.816
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -30.160
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -452.399773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.399773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.139157 (E_RNA)
where:
Base-Base interactions energy: -336.202
where: short stacking energy: -124.206
Base-Backbone interact. energy: 0.885
local terms energy: -118.994829
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -14.563
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -42.868
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -418.081133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.081133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.995806 (E_RNA)
where:
Base-Base interactions energy: -307.398
where: short stacking energy: -119.106
Base-Backbone interact. energy: -0.695
local terms energy: -113.902559
where:
bonds (distance) C4'-P energy: -16.658
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -19.718
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -30.672
Dist. restrs. and SS energy: 3.915 (S_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: 37
Temperature: 0.900000
Total energy: -557.565765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.565765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.735700 (E_RNA)
where:
Base-Base interactions energy: -396.270
where: short stacking energy: -158.699
Base-Backbone interact. energy: -0.037
local terms energy: -161.429044
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -554.333009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.333009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.833202 (E_RNA)
where:
Base-Base interactions energy: -391.720
where: short stacking energy: -149.381
Base-Backbone interact. energy: -0.014
local terms energy: -163.099203
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -32.064
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -534.090084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.090084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.364978 (E_RNA)
where:
Base-Base interactions energy: -384.742
where: short stacking energy: -147.143
Base-Backbone interact. energy: -0.005
local terms energy: -150.754212
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -521.693961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.693961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.059908 (E_RNA)
where:
Base-Base interactions energy: -370.575
where: short stacking energy: -143.128
Base-Backbone interact. energy: -0.191
local terms energy: -151.293838
where:
bonds (distance) C4'-P energy: -29.925
bonds (distance) P-C4' energy: -24.699
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -43.502
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: 10
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -521.429928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.429928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.711570 (E_RNA)
where:
Base-Base interactions energy: -373.862
where: short stacking energy: -144.314
Base-Backbone interact. energy: -0.149
local terms energy: -147.700973
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -502.786583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.786583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.202267 (E_RNA)
where:
Base-Base interactions energy: -353.653
where: short stacking energy: -135.771
Base-Backbone interact. energy: -0.952
local terms energy: -148.597313
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -30.293
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -39.385
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: 7, replica: 8
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -526.276169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.276169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.629514 (E_RNA)
where:
Base-Base interactions energy: -384.914
where: short stacking energy: -129.599
Base-Backbone interact. energy: -2.739
local terms energy: -139.976552
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -40.778
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: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -420.091817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.091817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.153070 (E_RNA)
where:
Base-Base interactions energy: -289.364
where: short stacking energy: -109.236
Base-Backbone interact. energy: -0.292
local terms energy: -132.497325
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -33.963
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -471.485231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.485231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.869066 (E_RNA)
where:
Base-Base interactions energy: -343.942
where: short stacking energy: -122.874
Base-Backbone interact. energy: -0.395
local terms energy: -128.855725
where:
bonds (distance) C4'-P energy: -21.208
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -34.310
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -413.875270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.875270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.905423 (E_RNA)
where:
Base-Base interactions energy: -289.691
where: short stacking energy: -105.080
Base-Backbone interact. energy: -0.601
local terms energy: -126.613678
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -30.068
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: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -561.613495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.970034 (E_RNA)
where:
Base-Base interactions energy: -396.940
where: short stacking energy: -160.809
Base-Backbone interact. energy: -0.183
local terms energy: -164.847183
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -48.682
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -557.914217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.914217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.983278 (E_RNA)
where:
Base-Base interactions energy: -401.486
where: short stacking energy: -155.630
Base-Backbone interact. energy: -0.068
local terms energy: -156.428614
where:
bonds (distance) C4'-P energy: -20.907
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -45.874
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -535.849946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.849946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.380398 (E_RNA)
where:
Base-Base interactions energy: -375.258
where: short stacking energy: -140.387
Base-Backbone interact. energy: -0.088
local terms energy: -161.033650
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -48.052
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -525.262713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.262713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.740409 (E_RNA)
where:
Base-Base interactions energy: -375.535
where: short stacking energy: -145.376
Base-Backbone interact. energy: 0.046
local terms energy: -150.251614
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -44.025
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: 38
Temperature: 1.100000
Total energy: -525.595658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.595658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.842531 (E_RNA)
where:
Base-Base interactions energy: -376.346
where: short stacking energy: -136.489
Base-Backbone interact. energy: -0.018
local terms energy: -149.478363
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -27.850
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -46.763
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -500.662794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.662794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.513179 (E_RNA)
where:
Base-Base interactions energy: -358.353
where: short stacking energy: -134.607
Base-Backbone interact. energy: -0.925
local terms energy: -142.235126
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -40.219
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: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -512.241257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.241257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.363544 (E_RNA)
where:
Base-Base interactions energy: -369.507
where: short stacking energy: -131.647
Base-Backbone interact. energy: -2.011
local terms energy: -141.845274
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -40.233
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -426.941319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.941319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.812283 (E_RNA)
where:
Base-Base interactions energy: -310.165
where: short stacking energy: -106.416
Base-Backbone interact. energy: -0.615
local terms energy: -118.031648
where:
bonds (distance) C4'-P energy: -16.232
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -23.973
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -30.073
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -476.591014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.591014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.863079 (E_RNA)
where:
Base-Base interactions energy: -347.434
where: short stacking energy: -126.634
Base-Backbone interact. energy: 0.261
local terms energy: -132.105881
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -21.430
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -39.105
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -438.395783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.395783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.391887 (E_RNA)
where:
Base-Base interactions energy: -318.218
where: short stacking energy: -119.493
Base-Backbone interact. energy: -0.734
local terms energy: -121.440751
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -20.574
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -35.346
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -556.709732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.709732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.779427 (E_RNA)
where:
Base-Base interactions energy: -395.739
where: short stacking energy: -155.542
Base-Backbone interact. energy: -0.007
local terms energy: -161.033280
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -46.797
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: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -557.734577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.734577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.905092 (E_RNA)
where:
Base-Base interactions energy: -394.437
where: short stacking energy: -159.523
Base-Backbone interact. energy: -0.000
local terms energy: -163.467321
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -51.283
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -544.514782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.938177 (E_RNA)
where:
Base-Base interactions energy: -388.758
where: short stacking energy: -150.168
Base-Backbone interact. energy: -0.123
local terms energy: -156.057650
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -47.689
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: 10
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -525.128571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.128571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.385885 (E_RNA)
where:
Base-Base interactions energy: -380.298
where: short stacking energy: -145.122
Base-Backbone interact. energy: -0.126
local terms energy: -144.962130
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -44.235
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -518.146984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.146984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.841347 (E_RNA)
where:
Base-Base interactions energy: -363.934
where: short stacking energy: -142.243
Base-Backbone interact. energy: -0.012
local terms energy: -154.895631
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -30.091
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -46.441
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: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -511.045283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.045283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.341144 (E_RNA)
where:
Base-Base interactions energy: -379.908
where: short stacking energy: -121.646
Base-Backbone interact. energy: 0.420
local terms energy: -131.852761
where:
bonds (distance) C4'-P energy: -19.345
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -37.533
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -471.062573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.062573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.132816 (E_RNA)
where:
Base-Base interactions energy: -346.604
where: short stacking energy: -130.680
Base-Backbone interact. energy: -0.402
local terms energy: -124.127192
where:
bonds (distance) C4'-P energy: -23.546
bonds (distance) P-C4' energy: -22.349
flat angles C4'-P-C4' energy: -20.803
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -42.201
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: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -479.793308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.308468 (E_RNA)
where:
Base-Base interactions energy: -347.479
where: short stacking energy: -135.679
Base-Backbone interact. energy: 2.190
local terms energy: -135.018745
where:
bonds (distance) C4'-P energy: -18.932
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -40.575
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -420.124247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.187972 (E_RNA)
where:
Base-Base interactions energy: -296.610
where: short stacking energy: -109.458
Base-Backbone interact. energy: -0.336
local terms energy: -124.242102
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -32.364
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -443.098048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.827439 (E_RNA)
where:
Base-Base interactions energy: -325.090
where: short stacking energy: -121.376
Base-Backbone interact. energy: -0.716
local terms energy: -118.021369
where:
bonds (distance) C4'-P energy: -24.377
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -22.215
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -37.710
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -566.337448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.337448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.370237 (E_RNA)
where:
Base-Base interactions energy: -394.648
where: short stacking energy: -151.918
Base-Backbone interact. energy: -0.001
local terms energy: -171.720649
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -27.081
tors. eta vs tors. theta energy: -51.336
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -552.040412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.040412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.340549 (E_RNA)
where:
Base-Base interactions energy: -382.293
where: short stacking energy: -150.067
Base-Backbone interact. energy: -0.001
local terms energy: -170.047148
where:
bonds (distance) C4'-P energy: -31.234
bonds (distance) P-C4' energy: -30.158
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -27.686
tors. eta vs tors. theta energy: -47.922
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: 10
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -545.499368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.499368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.622522 (E_RNA)
where:
Base-Base interactions energy: -391.970
where: short stacking energy: -153.794
Base-Backbone interact. energy: -0.609
local terms energy: -153.501164
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -48.640
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -526.312622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.312622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.611933 (E_RNA)
where:
Base-Base interactions energy: -372.714
where: short stacking energy: -136.540
Base-Backbone interact. energy: 1.157
local terms energy: -155.054369
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -43.788
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: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -527.339664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.339664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.095475 (E_RNA)
where:
Base-Base interactions energy: -385.275
where: short stacking energy: -128.218
Base-Backbone interact. energy: -0.501
local terms energy: -143.319465
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -39.181
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: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -515.051105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.051105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.553279 (E_RNA)
where:
Base-Base interactions energy: -368.556
where: short stacking energy: -142.138
Base-Backbone interact. energy: 0.273
local terms energy: -147.270294
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -41.152
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -460.254305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.254305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.652586 (E_RNA)
where:
Base-Base interactions energy: -352.042
where: short stacking energy: -129.489
Base-Backbone interact. energy: 2.010
local terms energy: -111.174294
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -18.638
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -34.816
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -471.460256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.460256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.798345 (E_RNA)
where:
Base-Base interactions energy: -339.573
where: short stacking energy: -124.303
Base-Backbone interact. energy: 0.102
local terms energy: -132.477849
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -23.728
flat angles P-C4'-P energy: -9.735
tors. eta vs tors. theta energy: -36.570
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -447.913416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.913416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.381313 (E_RNA)
where:
Base-Base interactions energy: -318.404
where: short stacking energy: -117.184
Base-Backbone interact. energy: -1.565
local terms energy: -130.412514
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -26.276
flat angles P-C4'-P energy: -12.823
tors. eta vs tors. theta energy: -35.386
Dist. restrs. and SS energy: 2.468 (S_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: 40
Temperature: 1.350000
Total energy: -420.431553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.431553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.356506 (E_RNA)
where:
Base-Base interactions energy: -296.169
where: short stacking energy: -110.271
Base-Backbone interact. energy: -1.598
local terms energy: -129.589503
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -29.439
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -31.048
Dist. restrs. and SS energy: 6.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -561.935061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.935061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.136744 (E_RNA)
where:
Base-Base interactions energy: -397.165
where: short stacking energy: -152.652
Base-Backbone interact. energy: -0.381
local terms energy: -164.792132
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -48.252
Dist. restrs. and SS energy: 0.202 (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: 41
Temperature: 0.950000
Total energy: -543.690812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.690812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.931376 (E_RNA)
where:
Base-Base interactions energy: -385.580
where: short stacking energy: -146.145
Base-Backbone interact. energy: -0.017
local terms energy: -158.333394
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -27.371
tors. eta vs tors. theta energy: -46.795
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: 41
Temperature: 1.000000
Total energy: -549.467953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.467953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.157642 (E_RNA)
where:
Base-Base interactions energy: -388.655
where: short stacking energy: -140.609
Base-Backbone interact. energy: -0.044
local terms energy: -161.458708
where:
bonds (distance) C4'-P energy: -28.377
bonds (distance) P-C4' energy: -27.923
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -45.646
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -552.886343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.406100 (E_RNA)
where:
Base-Base interactions energy: -398.729
where: short stacking energy: -145.911
Base-Backbone interact. energy: -1.862
local terms energy: -153.814952
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -31.873
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -18.760
tors. eta vs tors. theta energy: -42.454
Dist. restrs. and SS energy: 1.520 (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: 5
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -517.778592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.778592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.501984 (E_RNA)
where:
Base-Base interactions energy: -380.208
where: short stacking energy: -149.132
Base-Backbone interact. energy: -0.033
local terms energy: -138.260650
where:
bonds (distance) C4'-P energy: -21.089
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -46.258
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: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -519.009291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.009291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.351539 (E_RNA)
where:
Base-Base interactions energy: -378.320
where: short stacking energy: -146.312
Base-Backbone interact. energy: -0.131
local terms energy: -140.899702
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -24.843
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -45.103
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -486.864477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.864477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.455488 (E_RNA)
where:
Base-Base interactions energy: -350.089
where: short stacking energy: -132.845
Base-Backbone interact. energy: 0.249
local terms energy: -137.615410
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -39.979
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: 4
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -466.457400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.457400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.833935 (E_RNA)
where:
Base-Base interactions energy: -342.218
where: short stacking energy: -116.104
Base-Backbone interact. energy: -0.573
local terms energy: -124.043143
where:
bonds (distance) C4'-P energy: -21.970
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -14.320
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -37.024
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -446.553267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.421642 (E_RNA)
where:
Base-Base interactions energy: -328.506
where: short stacking energy: -115.818
Base-Backbone interact. energy: -0.225
local terms energy: -118.690030
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -23.566
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -36.330
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: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -414.061879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.061879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.864137 (E_RNA)
where:
Base-Base interactions energy: -295.479
where: short stacking energy: -102.482
Base-Backbone interact. energy: -0.740
local terms energy: -119.894351
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -24.679
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -31.598
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -564.345716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.345716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.685062 (E_RNA)
where:
Base-Base interactions energy: -397.992
where: short stacking energy: -156.363
Base-Backbone interact. energy: -0.000
local terms energy: -166.692977
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -47.506
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: 2, replica: 10
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -547.128265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.128265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.323472 (E_RNA)
where:
Base-Base interactions energy: -387.620
where: short stacking energy: -150.519
Base-Backbone interact. energy: -0.002
local terms energy: -159.701196
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -47.604
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -542.948569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.948569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.169867 (E_RNA)
where:
Base-Base interactions energy: -396.729
where: short stacking energy: -131.508
Base-Backbone interact. energy: -0.482
local terms energy: -146.958328
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -40.115
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -531.067966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.067966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.680398 (E_RNA)
where:
Base-Base interactions energy: -370.851
where: short stacking energy: -142.193
Base-Backbone interact. energy: -0.415
local terms energy: -160.414626
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -49.058
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: 5
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -521.883620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.883620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.233614 (E_RNA)
where:
Base-Base interactions energy: -374.759
where: short stacking energy: -146.393
Base-Backbone interact. energy: -0.083
local terms energy: -147.972751
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -16.465
tors. eta vs tors. theta energy: -44.416
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -515.729551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.729551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.100978 (E_RNA)
where:
Base-Base interactions energy: -372.850
where: short stacking energy: -144.841
Base-Backbone interact. energy: -0.015
local terms energy: -143.235434
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -44.666
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: 7, replica: 9
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -497.025790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.025790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.278030 (E_RNA)
where:
Base-Base interactions energy: -363.817
where: short stacking energy: -135.186
Base-Backbone interact. energy: -0.453
local terms energy: -134.109917
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -22.453
flat angles C4'-P-C4' energy: -24.432
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -38.949
Dist. restrs. and SS energy: 0.252 (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: 4
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -478.223010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.223010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.500282 (E_RNA)
where:
Base-Base interactions energy: -350.795
where: short stacking energy: -130.875
Base-Backbone interact. energy: -0.450
local terms energy: -127.254997
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -26.383
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -39.474
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -452.990134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.990134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.757345 (E_RNA)
where:
Base-Base interactions energy: -316.642
where: short stacking energy: -119.481
Base-Backbone interact. energy: -0.242
local terms energy: -138.302807
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -26.494
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -33.347
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -411.880070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.880070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.631183 (E_RNA)
where:
Base-Base interactions energy: -304.539
where: short stacking energy: -110.193
Base-Backbone interact. energy: -1.174
local terms energy: -108.918644
where:
bonds (distance) C4'-P energy: -20.537
bonds (distance) P-C4' energy: -13.677
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -27.998
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -560.375838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.375838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.642142 (E_RNA)
where:
Base-Base interactions energy: -399.870
where: short stacking energy: -148.011
Base-Backbone interact. energy: -0.125
local terms energy: -160.647251
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -47.331
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: 8
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -552.182762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.182762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.572300 (E_RNA)
where:
Base-Base interactions energy: -399.142
where: short stacking energy: -137.728
Base-Backbone interact. energy: -2.602
local terms energy: -151.828460
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -41.646
Dist. restrs. and SS energy: 1.390 (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: 10
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -547.181709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.181709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.317075 (E_RNA)
where:
Base-Base interactions energy: -391.395
where: short stacking energy: -150.091
Base-Backbone interact. energy: -0.119
local terms energy: -155.802801
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -48.417
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: 5
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -532.194700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.194700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.484208 (E_RNA)
where:
Base-Base interactions energy: -381.957
where: short stacking energy: -145.390
Base-Backbone interact. energy: -0.002
local terms energy: -151.667144
where:
bonds (distance) C4'-P energy: -27.569
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -27.201
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -46.034
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -525.979331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.979331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.183594 (E_RNA)
where:
Base-Base interactions energy: -375.107
where: short stacking energy: -151.146
Base-Backbone interact. energy: -0.004
local terms energy: -151.072647
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -49.162
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: 43
Temperature: 1.150000
Total energy: -519.313978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.313978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.779426 (E_RNA)
where:
Base-Base interactions energy: -376.671
where: short stacking energy: -145.689
Base-Backbone interact. energy: -0.065
local terms energy: -144.043376
where:
bonds (distance) C4'-P energy: -30.121
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -24.437
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -491.334407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.334407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.689160 (E_RNA)
where:
Base-Base interactions energy: -361.156
where: short stacking energy: -134.860
Base-Backbone interact. energy: -0.410
local terms energy: -130.617522
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -25.915
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -38.047
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -472.184443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.184443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.484000 (E_RNA)
where:
Base-Base interactions energy: -338.710
where: short stacking energy: -123.553
Base-Backbone interact. energy: -0.393
local terms energy: -133.381017
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -28.743
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -38.563
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -456.681476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.681476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.745433 (E_RNA)
where:
Base-Base interactions energy: -329.455
where: short stacking energy: -123.766
Base-Backbone interact. energy: -1.089
local terms energy: -128.149222
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -17.198
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -40.217
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -422.615005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.615005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.630336 (E_RNA)
where:
Base-Base interactions energy: -309.468
where: short stacking energy: -103.250
Base-Backbone interact. energy: -0.494
local terms energy: -115.668449
where:
bonds (distance) C4'-P energy: -17.309
bonds (distance) P-C4' energy: -30.081
flat angles C4'-P-C4' energy: -23.327
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -31.452
Dist. restrs. and SS energy: 3.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -560.735351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.735351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.615232 (E_RNA)
where:
Base-Base interactions energy: -411.245
where: short stacking energy: -136.437
Base-Backbone interact. energy: -1.117
local terms energy: -149.253266
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -40.537
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: 2, replica: 1
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -546.994072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.994072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.337034 (E_RNA)
where:
Base-Base interactions energy: -392.838
where: short stacking energy: -152.094
Base-Backbone interact. energy: -0.617
local terms energy: -153.882048
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -534.155899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.155899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.260133 (E_RNA)
where:
Base-Base interactions energy: -383.648
where: short stacking energy: -146.281
Base-Backbone interact. energy: -0.015
local terms energy: -150.643756
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -25.686
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -548.450308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.450308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.475597 (E_RNA)
where:
Base-Base interactions energy: -395.143
where: short stacking energy: -152.778
Base-Backbone interact. energy: -0.001
local terms energy: -153.331682
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -47.564
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: 2
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -532.120236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.120236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.223952 (E_RNA)
where:
Base-Base interactions energy: -380.368
where: short stacking energy: -147.277
Base-Backbone interact. energy: -0.071
local terms energy: -152.192924
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -23.207
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -527.842895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.842895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.988580 (E_RNA)
where:
Base-Base interactions energy: -379.921
where: short stacking energy: -148.243
Base-Backbone interact. energy: -0.001
local terms energy: -148.066470
where:
bonds (distance) C4'-P energy: -22.205
bonds (distance) P-C4' energy: -26.923
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -45.763
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: 44
Temperature: 1.200000
Total energy: -488.773458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.773458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.170474 (E_RNA)
where:
Base-Base interactions energy: -356.881
where: short stacking energy: -132.105
Base-Backbone interact. energy: -1.826
local terms energy: -133.119562
where:
bonds (distance) C4'-P energy: -19.288
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -43.390
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -478.402569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.402569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.829716 (E_RNA)
where:
Base-Base interactions energy: -352.771
where: short stacking energy: -130.210
Base-Backbone interact. energy: -0.181
local terms energy: -125.877275
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -21.018
flat angles C4'-P-C4' energy: -24.042
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -40.436
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -441.792051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.792051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.413526 (E_RNA)
where:
Base-Base interactions energy: -320.321
where: short stacking energy: -123.375
Base-Backbone interact. energy: 3.044
local terms energy: -125.135695
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -24.860
flat angles C4'-P-C4' energy: -24.108
flat angles P-C4'-P energy: -13.750
tors. eta vs tors. theta energy: -36.031
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: 10, replica: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -455.747816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.747816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.286810 (E_RNA)
where:
Base-Base interactions energy: -340.197
where: short stacking energy: -122.421
Base-Backbone interact. energy: 1.579
local terms energy: -118.669171
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -18.112
flat angles C4'-P-C4' energy: -22.885
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -36.533
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -565.839449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.839449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.716029 (E_RNA)
where:
Base-Base interactions energy: -410.132
where: short stacking energy: -143.521
Base-Backbone interact. energy: -1.797
local terms energy: -154.787519
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -40.048
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: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -541.264498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.264498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.721728 (E_RNA)
where:
Base-Base interactions energy: -385.302
where: short stacking energy: -150.276
Base-Backbone interact. energy: -0.230
local terms energy: -156.189870
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -45.527
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -546.486262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.486262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.652834 (E_RNA)
where:
Base-Base interactions energy: -398.743
where: short stacking energy: -158.781
Base-Backbone interact. energy: -0.041
local terms energy: -147.868808
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -24.728
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -27.754
tors. eta vs tors. theta energy: -44.722
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: 45
Temperature: 1.050000
Total energy: -532.238950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.238950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.784164 (E_RNA)
where:
Base-Base interactions energy: -383.519
where: short stacking energy: -151.252
Base-Backbone interact. energy: -0.011
local terms energy: -149.253756
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -524.963106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.963106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.247497 (E_RNA)
where:
Base-Base interactions energy: -370.133
where: short stacking energy: -146.185
Base-Backbone interact. energy: -0.001
local terms energy: -155.113654
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -46.876
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -527.807367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.807367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.145183 (E_RNA)
where:
Base-Base interactions energy: -370.413
where: short stacking energy: -140.692
Base-Backbone interact. energy: -0.002
local terms energy: -157.730741
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -49.031
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: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -484.662437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.662437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.777333 (E_RNA)
where:
Base-Base interactions energy: -349.901
where: short stacking energy: -131.375
Base-Backbone interact. energy: -0.914
local terms energy: -133.963088
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -24.338
flat angles P-C4'-P energy: -26.321
tors. eta vs tors. theta energy: -34.714
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: 4
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -483.391990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.391990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.023711 (E_RNA)
where:
Base-Base interactions energy: -357.119
where: short stacking energy: -136.136
Base-Backbone interact. energy: -0.312
local terms energy: -127.413838
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -20.788
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -37.442
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -418.430188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.430188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.104695 (E_RNA)
where:
Base-Base interactions energy: -297.421
where: short stacking energy: -107.968
Base-Backbone interact. energy: -0.367
local terms energy: -122.316640
where:
bonds (distance) C4'-P energy: -13.164
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -30.395
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -467.564510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.564510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.777846 (E_RNA)
where:
Base-Base interactions energy: -351.134
where: short stacking energy: -133.159
Base-Backbone interact. energy: -0.204
local terms energy: -116.439285
where:
bonds (distance) C4'-P energy: -18.924
bonds (distance) P-C4' energy: -20.671
flat angles C4'-P-C4' energy: -25.374
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -35.748
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -545.309722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.309722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.588405 (E_RNA)
where:
Base-Base interactions energy: -384.779
where: short stacking energy: -148.144
Base-Backbone interact. energy: -0.000
local terms energy: -160.808808
where:
bonds (distance) C4'-P energy: -29.606
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -35.165
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -45.282
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: 46
Temperature: 0.950000
Total energy: -556.910872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.910872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.668042 (E_RNA)
where:
Base-Base interactions energy: -408.014
where: short stacking energy: -145.956
Base-Backbone interact. energy: -2.722
local terms energy: -146.932790
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -41.975
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: 3, replica: 10
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -538.925412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.925412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.022672 (E_RNA)
where:
Base-Base interactions energy: -388.705
where: short stacking energy: -150.313
Base-Backbone interact. energy: -0.003
local terms energy: -150.315535
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -45.617
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: 5
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -523.759562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.759562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.302589 (E_RNA)
where:
Base-Base interactions energy: -366.194
where: short stacking energy: -145.076
Base-Backbone interact. energy: -0.002
local terms energy: -158.106501
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -48.816
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -531.910446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.910446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.266583 (E_RNA)
where:
Base-Base interactions energy: -372.110
where: short stacking energy: -148.497
Base-Backbone interact. energy: -0.292
local terms energy: -159.864452
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -48.687
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: 2
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -525.735927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.735927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.012802 (E_RNA)
where:
Base-Base interactions energy: -367.539
where: short stacking energy: -144.347
Base-Backbone interact. energy: -0.004
local terms energy: -158.811788
where:
bonds (distance) C4'-P energy: -29.137
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -469.271862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.271862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.552149 (E_RNA)
where:
Base-Base interactions energy: -342.777
where: short stacking energy: -121.292
Base-Backbone interact. energy: -0.931
local terms energy: -125.844550
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -34.372
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -486.421918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.359699 (E_RNA)
where:
Base-Base interactions energy: -350.564
where: short stacking energy: -130.336
Base-Backbone interact. energy: -0.541
local terms energy: -138.940582
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -37.310
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -468.542105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.542105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.933659 (E_RNA)
where:
Base-Base interactions energy: -353.721
where: short stacking energy: -132.031
Base-Backbone interact. energy: 0.589
local terms energy: -116.791227
where:
bonds (distance) C4'-P energy: -15.500
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -40.750
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -409.731249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.731249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.349830 (E_RNA)
where:
Base-Base interactions energy: -293.069
where: short stacking energy: -100.842
Base-Backbone interact. energy: -0.384
local terms energy: -118.227267
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -18.805
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -29.434
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -548.515104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.515104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.704576 (E_RNA)
where:
Base-Base interactions energy: -395.999
where: short stacking energy: -157.217
Base-Backbone interact. energy: 1.071
local terms energy: -153.776939
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -48.041
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -560.589998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.589998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.295597 (E_RNA)
where:
Base-Base interactions energy: -414.190
where: short stacking energy: -143.978
Base-Backbone interact. energy: -3.135
local terms energy: -143.970216
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -42.279
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: 3, replica: 10
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -544.360772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.360772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.529323 (E_RNA)
where:
Base-Base interactions energy: -387.380
where: short stacking energy: -148.609
Base-Backbone interact. energy: -0.017
local terms energy: -157.132632
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -48.237
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -537.018862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.018862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.546584 (E_RNA)
where:
Base-Base interactions energy: -379.829
where: short stacking energy: -148.240
Base-Backbone interact. energy: -0.284
local terms energy: -157.433808
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -30.945
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -45.393
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -527.748704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.748704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.105684 (E_RNA)
where:
Base-Base interactions energy: -386.202
where: short stacking energy: -152.015
Base-Backbone interact. energy: -0.005
local terms energy: -143.146763
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -24.234
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -523.200185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.200185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.689996 (E_RNA)
where:
Base-Base interactions energy: -372.232
where: short stacking energy: -147.486
Base-Backbone interact. energy: -0.005
local terms energy: -151.453297
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -34.046
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -457.077541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.077541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.905358 (E_RNA)
where:
Base-Base interactions energy: -331.837
where: short stacking energy: -123.524
Base-Backbone interact. energy: -1.098
local terms energy: -124.969972
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -21.326
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -34.865
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: 8, replica: 7
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -484.443365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.443365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.084972 (E_RNA)
where:
Base-Base interactions energy: -362.925
where: short stacking energy: -138.719
Base-Backbone interact. energy: -0.120
local terms energy: -123.145727
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -40.179
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -467.848482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.848482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.066929 (E_RNA)
where:
Base-Base interactions energy: -335.687
where: short stacking energy: -117.423
Base-Backbone interact. energy: -0.307
local terms energy: -134.584294
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -16.243
tors. eta vs tors. theta energy: -38.751
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -402.007268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.007268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.911420 (E_RNA)
where:
Base-Base interactions energy: -291.525
where: short stacking energy: -107.794
Base-Backbone interact. energy: -0.607
local terms energy: -112.778946
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -22.500
flat angles C4'-P-C4' energy: -28.845
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -33.599
Dist. restrs. and SS energy: 2.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -565.648286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.648286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.938812 (E_RNA)
where:
Base-Base interactions energy: -414.792
where: short stacking energy: -142.427
Base-Backbone interact. energy: -2.535
local terms energy: -148.610887
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -32.758
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -38.770
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: 1
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -548.134901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.834048 (E_RNA)
where:
Base-Base interactions energy: -389.095
where: short stacking energy: -151.098
Base-Backbone interact. energy: -0.238
local terms energy: -159.500424
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -46.854
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: 3, replica: 3
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -546.345983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.345983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.253841 (E_RNA)
where:
Base-Base interactions energy: -381.493
where: short stacking energy: -148.896
Base-Backbone interact. energy: -0.001
local terms energy: -165.760551
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -34.391
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -47.315
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -531.355093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.355093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.066131 (E_RNA)
where:
Base-Base interactions energy: -391.865
where: short stacking energy: -155.683
Base-Backbone interact. energy: -0.000
local terms energy: -140.561669
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -26.644
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -48.722
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -529.743068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.743068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.917796 (E_RNA)
where:
Base-Base interactions energy: -382.114
where: short stacking energy: -148.823
Base-Backbone interact. energy: -0.400
local terms energy: -147.403755
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -21.265
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -43.817
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: 5
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -526.705093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.705093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.003509 (E_RNA)
where:
Base-Base interactions energy: -374.065
where: short stacking energy: -145.079
Base-Backbone interact. energy: -0.001
local terms energy: -152.936699
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -485.933696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.933696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.302193 (E_RNA)
where:
Base-Base interactions energy: -351.968
where: short stacking energy: -135.537
Base-Backbone interact. energy: -0.069
local terms energy: -134.265086
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -44.086
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: 4
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -470.326532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.851978 (E_RNA)
where:
Base-Base interactions energy: -344.059
where: short stacking energy: -117.220
Base-Backbone interact. energy: 0.501
local terms energy: -127.294107
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -24.500
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -31.818
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: 9, replica: 9
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -460.428161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.428161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.659398 (E_RNA)
where:
Base-Base interactions energy: -330.315
where: short stacking energy: -119.346
Base-Backbone interact. energy: -0.812
local terms energy: -129.794264
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -17.039
tors. eta vs tors. theta energy: -35.933
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -412.215495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.215495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.159748 (E_RNA)
where:
Base-Base interactions energy: -308.067
where: short stacking energy: -115.323
Base-Backbone interact. energy: -0.151
local terms energy: -107.941569
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -23.072
flat angles C4'-P-C4' energy: -20.138
flat angles P-C4'-P energy: -15.461
tors. eta vs tors. theta energy: -30.565
Dist. restrs. and SS energy: 3.944 (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: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -563.452474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.452474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.073245 (E_RNA)
where:
Base-Base interactions energy: -412.020
where: short stacking energy: -142.229
Base-Backbone interact. energy: -2.784
local terms energy: -149.269194
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -35.953
flat angles P-C4'-P energy: -18.154
tors. eta vs tors. theta energy: -40.968
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: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -551.143058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.143058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.709836 (E_RNA)
where:
Base-Base interactions energy: -388.884
where: short stacking energy: -157.392
Base-Backbone interact. energy: -0.004
local terms energy: -162.821280
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -49.791
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: 3
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -541.619952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.619952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.888551 (E_RNA)
where:
Base-Base interactions energy: -385.779
where: short stacking energy: -149.993
Base-Backbone interact. energy: -1.097
local terms energy: -155.011933
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -45.929
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -526.156020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.156020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.190205 (E_RNA)
where:
Base-Base interactions energy: -382.430
where: short stacking energy: -146.497
Base-Backbone interact. energy: 0.187
local terms energy: -143.946508
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -46.537
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -525.212270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.212270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.393010 (E_RNA)
where:
Base-Base interactions energy: -383.054
where: short stacking energy: -147.697
Base-Backbone interact. energy: -0.043
local terms energy: -142.295733
where:
bonds (distance) C4'-P energy: -17.528
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -504.335964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.335964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.448869 (E_RNA)
where:
Base-Base interactions energy: -359.766
where: short stacking energy: -137.998
Base-Backbone interact. energy: -0.087
local terms energy: -144.596501
where:
bonds (distance) C4'-P energy: -21.772
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -506.512456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.512456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.725877 (E_RNA)
where:
Base-Base interactions energy: -366.596
where: short stacking energy: -136.654
Base-Backbone interact. energy: -0.252
local terms energy: -139.878341
where:
bonds (distance) C4'-P energy: -29.362
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -9.324
tors. eta vs tors. theta energy: -45.453
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: 4
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -469.563628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.563628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.019272 (E_RNA)
where:
Base-Base interactions energy: -340.528
where: short stacking energy: -133.147
Base-Backbone interact. energy: -0.524
local terms energy: -129.966550
where:
bonds (distance) C4'-P energy: -10.514
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -34.773
Dist. restrs. and SS energy: 1.456 (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: 9
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -469.184717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.184717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.424330 (E_RNA)
where:
Base-Base interactions energy: -343.182
where: short stacking energy: -129.921
Base-Backbone interact. energy: -1.001
local terms energy: -126.564818
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -22.968
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -41.291
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -407.998259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.998259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.665497 (E_RNA)
where:
Base-Base interactions energy: -305.116
where: short stacking energy: -106.829
Base-Backbone interact. energy: -0.027
local terms energy: -105.522183
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -21.355
flat angles C4'-P-C4' energy: -24.091
flat angles P-C4'-P energy: -7.261
tors. eta vs tors. theta energy: -30.310
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -560.072236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.072236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.414112 (E_RNA)
where:
Base-Base interactions energy: -411.494
where: short stacking energy: -141.217
Base-Backbone interact. energy: -0.973
local terms energy: -147.947030
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -32.063
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -40.193
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: 50
Temperature: 0.950000
Total energy: -557.260433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.260433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.321342 (E_RNA)
where:
Base-Base interactions energy: -399.923
where: short stacking energy: -161.102
Base-Backbone interact. energy: -0.001
local terms energy: -158.397324
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -50.248
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: 3, replica: 3
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -545.195596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.195596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.591995 (E_RNA)
where:
Base-Base interactions energy: -387.894
where: short stacking energy: -151.970
Base-Backbone interact. energy: -0.007
local terms energy: -157.690476
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -46.940
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -532.420269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.420269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.363347 (E_RNA)
where:
Base-Base interactions energy: -382.195
where: short stacking energy: -146.858
Base-Backbone interact. energy: 1.742
local terms energy: -152.910659
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -32.677
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -44.890
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: 5, replica: 10
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -539.501331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.501331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.782064 (E_RNA)
where:
Base-Base interactions energy: -391.295
where: short stacking energy: -152.163
Base-Backbone interact. energy: -0.011
local terms energy: -148.476593
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -46.697
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: 6, replica: 5
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -530.975818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.975818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.200662 (E_RNA)
where:
Base-Base interactions energy: -377.479
where: short stacking energy: -138.440
Base-Backbone interact. energy: -0.015
local terms energy: -153.706378
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -44.203
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: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -495.057703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.057703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.226121 (E_RNA)
where:
Base-Base interactions energy: -354.025
where: short stacking energy: -136.414
Base-Backbone interact. energy: -0.007
local terms energy: -141.193691
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -42.719
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: 4
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -463.761846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.761846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.351291 (E_RNA)
where:
Base-Base interactions energy: -321.327
where: short stacking energy: -126.375
Base-Backbone interact. energy: -1.444
local terms energy: -142.580892
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -19.773
tors. eta vs tors. theta energy: -40.228
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -470.927114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.927114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.712208 (E_RNA)
where:
Base-Base interactions energy: -340.652
where: short stacking energy: -121.807
Base-Backbone interact. energy: -1.118
local terms energy: -129.942692
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -23.828
flat angles C4'-P-C4' energy: -23.972
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -39.117
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -399.299398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.299398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.973159 (E_RNA)
where:
Base-Base interactions energy: -302.023
where: short stacking energy: -109.453
Base-Backbone interact. energy: 2.727
local terms energy: -104.677059
where:
bonds (distance) C4'-P energy: -17.189
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -29.717
Dist. restrs. and SS energy: 4.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -556.954528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.954528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.450253 (E_RNA)
where:
Base-Base interactions energy: -409.405
where: short stacking energy: -138.946
Base-Backbone interact. energy: -1.303
local terms energy: -146.742222
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -39.739
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: 1
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -546.028053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.028053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.171583 (E_RNA)
where:
Base-Base interactions energy: -391.259
where: short stacking energy: -150.480
Base-Backbone interact. energy: -0.061
local terms energy: -154.850999
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -26.999
tors. eta vs tors. theta energy: -45.175
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -549.866067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.866067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.441858 (E_RNA)
where:
Base-Base interactions energy: -388.596
where: short stacking energy: -153.870
Base-Backbone interact. energy: -0.140
local terms energy: -163.962914
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -35.773
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -50.808
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -534.488886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.488886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.994617 (E_RNA)
where:
Base-Base interactions energy: -378.690
where: short stacking energy: -150.289
Base-Backbone interact. energy: -0.006
local terms energy: -156.298584
where:
bonds (distance) C4'-P energy: -33.475
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -46.158
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: 5, replica: 2
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -519.643546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.643546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.198742 (E_RNA)
where:
Base-Base interactions energy: -369.839
where: short stacking energy: -143.814
Base-Backbone interact. energy: -0.092
local terms energy: -150.267263
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -34.151
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -44.647
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: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -513.971253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.971253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.967259 (E_RNA)
where:
Base-Base interactions energy: -370.478
where: short stacking energy: -140.176
Base-Backbone interact. energy: -0.002
local terms energy: -144.487583
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -47.867
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -507.927765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.927765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.314928 (E_RNA)
where:
Base-Base interactions energy: -367.955
where: short stacking energy: -139.354
Base-Backbone interact. energy: -0.003
local terms energy: -140.357005
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -26.804
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -42.942
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: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -480.685132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.685132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.788431 (E_RNA)
where:
Base-Base interactions energy: -358.817
where: short stacking energy: -128.367
Base-Backbone interact. energy: 0.175
local terms energy: -122.145642
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -9.553
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -41.681
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: 4
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -468.493285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.493285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.076772 (E_RNA)
where:
Base-Base interactions energy: -335.960
where: short stacking energy: -120.264
Base-Backbone interact. energy: 0.559
local terms energy: -133.675092
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -42.355
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -386.335342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.335342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.736865 (E_RNA)
where:
Base-Base interactions energy: -284.664
where: short stacking energy: -92.856
Base-Backbone interact. energy: -0.685
local terms energy: -101.388442
where:
bonds (distance) C4'-P energy: -16.055
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -8.809
tors. eta vs tors. theta energy: -31.966
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -562.267045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.267045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.653832 (E_RNA)
where:
Base-Base interactions energy: -400.912
where: short stacking energy: -153.100
Base-Backbone interact. energy: -0.122
local terms energy: -161.620075
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -48.285
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: 8
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -558.362198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.362198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.173652 (E_RNA)
where:
Base-Base interactions energy: -405.748
where: short stacking energy: -146.385
Base-Backbone interact. energy: -1.553
local terms energy: -152.872502
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -33.427
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -40.861
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -543.386734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.589326 (E_RNA)
where:
Base-Base interactions energy: -382.380
where: short stacking energy: -155.927
Base-Backbone interact. energy: 0.224
local terms energy: -161.433653
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -50.057
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: 10
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -539.346102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.346102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.644427 (E_RNA)
where:
Base-Base interactions energy: -384.409
where: short stacking energy: -148.012
Base-Backbone interact. energy: -0.001
local terms energy: -155.234301
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -28.768
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -530.193011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.193011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.375355 (E_RNA)
where:
Base-Base interactions energy: -374.719
where: short stacking energy: -145.972
Base-Backbone interact. energy: -0.217
local terms energy: -155.439273
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -46.729
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: 6, replica: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -501.803409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.803409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.985344 (E_RNA)
where:
Base-Base interactions energy: -355.822
where: short stacking energy: -136.920
Base-Backbone interact. energy: -0.004
local terms energy: -146.159210
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -44.502
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -507.302592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.302592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.593837 (E_RNA)
where:
Base-Base interactions energy: -362.048
where: short stacking energy: -142.415
Base-Backbone interact. energy: -0.529
local terms energy: -145.017151
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -44.667
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -485.954907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.954907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.520045 (E_RNA)
where:
Base-Base interactions energy: -353.610
where: short stacking energy: -131.972
Base-Backbone interact. energy: -0.419
local terms energy: -134.141125
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -15.518
tors. eta vs tors. theta energy: -38.789
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -471.101890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.101890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.289108 (E_RNA)
where:
Base-Base interactions energy: -342.292
where: short stacking energy: -128.144
Base-Backbone interact. energy: -0.164
local terms energy: -128.833565
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -35.625
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: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -364.341158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.341158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.104306 (E_RNA)
where:
Base-Base interactions energy: -262.629
where: short stacking energy: -94.986
Base-Backbone interact. energy: -0.084
local terms energy: -108.391162
where:
bonds (distance) C4'-P energy: -25.224
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -16.262
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -21.728
Dist. restrs. and SS energy: 6.763 (S_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: -566.426943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.426943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.605120 (E_RNA)
where:
Base-Base interactions energy: -396.287
where: short stacking energy: -159.354
Base-Backbone interact. energy: -0.156
local terms energy: -170.162463
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -25.034
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -562.274723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.274723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.400394 (E_RNA)
where:
Base-Base interactions energy: -406.377
where: short stacking energy: -162.515
Base-Backbone interact. energy: -0.002
local terms energy: -156.021882
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -48.487
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -548.362225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.362225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.550166 (E_RNA)
where:
Base-Base interactions energy: -391.209
where: short stacking energy: -135.215
Base-Backbone interact. energy: -1.413
local terms energy: -156.928223
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -34.645
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -40.644
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: 4, replica: 7
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -533.553707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.553707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.043801 (E_RNA)
where:
Base-Base interactions energy: -392.876
where: short stacking energy: -150.158
Base-Backbone interact. energy: -0.128
local terms energy: -141.039557
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -25.123
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -45.002
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: 5, replica: 10
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -534.119331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.580500 (E_RNA)
where:
Base-Base interactions energy: -383.327
where: short stacking energy: -150.876
Base-Backbone interact. energy: -0.001
local terms energy: -151.252247
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -48.240
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -519.805526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.805526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.347478 (E_RNA)
where:
Base-Base interactions energy: -361.215
where: short stacking energy: -135.204
Base-Backbone interact. energy: -0.006
local terms energy: -159.126065
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -45.769
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -505.325769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.325769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.981179 (E_RNA)
where:
Base-Base interactions energy: -359.557
where: short stacking energy: -133.768
Base-Backbone interact. energy: 0.154
local terms energy: -146.577667
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -27.247
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -46.342
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -489.581330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.054410 (E_RNA)
where:
Base-Base interactions energy: -361.097
where: short stacking energy: -132.528
Base-Backbone interact. energy: -0.094
local terms energy: -128.863336
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -16.887
tors. eta vs tors. theta energy: -41.480
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -487.051761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.051761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.351698 (E_RNA)
where:
Base-Base interactions energy: -345.997
where: short stacking energy: -135.761
Base-Backbone interact. energy: 0.162
local terms energy: -141.516037
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -342.705708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.705708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.103299 (E_RNA)
where:
Base-Base interactions energy: -236.883
where: short stacking energy: -80.997
Base-Backbone interact. energy: -0.596
local terms energy: -113.623920
where:
bonds (distance) C4'-P energy: -20.616
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -16.899
tors. eta vs tors. theta energy: -20.602
Dist. restrs. and SS energy: 8.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -557.468568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.468568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.608492 (E_RNA)
where:
Base-Base interactions energy: -398.541
where: short stacking energy: -152.851
Base-Backbone interact. energy: -0.003
local terms energy: -159.132067
where:
bonds (distance) C4'-P energy: -30.695
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -549.471938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.471938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.895915 (E_RNA)
where:
Base-Base interactions energy: -390.172
where: short stacking energy: -147.515
Base-Backbone interact. energy: -0.001
local terms energy: -159.723741
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -46.172
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: 8
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -555.922357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.922357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.764533 (E_RNA)
where:
Base-Base interactions energy: -402.770
where: short stacking energy: -135.243
Base-Backbone interact. energy: -2.776
local terms energy: -151.218127
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -39.524
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: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -528.036224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.036224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.344459 (E_RNA)
where:
Base-Base interactions energy: -378.988
where: short stacking energy: -138.560
Base-Backbone interact. energy: -0.142
local terms energy: -149.391234
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -45.440
Dist. restrs. and SS energy: 0.308 (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: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -525.314992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.314992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.602118 (E_RNA)
where:
Base-Base interactions energy: -377.246
where: short stacking energy: -148.175
Base-Backbone interact. energy: -0.075
local terms energy: -148.281044
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -520.147334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.147334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.108396 (E_RNA)
where:
Base-Base interactions energy: -381.370
where: short stacking energy: -146.762
Base-Backbone interact. energy: -0.123
local terms energy: -139.615232
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -17.126
tors. eta vs tors. theta energy: -46.569
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -517.146630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.146630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.669120 (E_RNA)
where:
Base-Base interactions energy: -370.869
where: short stacking energy: -141.227
Base-Backbone interact. energy: -0.055
local terms energy: -148.509632
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -476.496988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.496988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.369781 (E_RNA)
where:
Base-Base interactions energy: -349.536
where: short stacking energy: -130.536
Base-Backbone interact. energy: -0.340
local terms energy: -127.493847
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -22.981
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -38.088
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: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -471.498764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.498764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.126942 (E_RNA)
where:
Base-Base interactions energy: -342.929
where: short stacking energy: -122.295
Base-Backbone interact. energy: -0.252
local terms energy: -131.468317
where:
bonds (distance) C4'-P energy: -23.106
bonds (distance) P-C4' energy: -23.948
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -10.983
tors. eta vs tors. theta energy: -42.326
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -355.475799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.475799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.915947 (E_RNA)
where:
Base-Base interactions energy: -252.998
where: short stacking energy: -99.914
Base-Backbone interact. energy: 0.331
local terms energy: -114.249694
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -23.031
flat angles P-C4'-P energy: -14.131
tors. eta vs tors. theta energy: -27.529
Dist. restrs. and SS energy: 11.440 (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: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -563.180186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.180186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.542962 (E_RNA)
where:
Base-Base interactions energy: -400.460
where: short stacking energy: -159.903
Base-Backbone interact. energy: -0.000
local terms energy: -163.430756
where:
bonds (distance) C4'-P energy: -28.545
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -26.013
tors. eta vs tors. theta energy: -47.986
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -554.724241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.724241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.872118 (E_RNA)
where:
Base-Base interactions energy: -403.537
where: short stacking energy: -138.897
Base-Backbone interact. energy: -2.735
local terms energy: -148.600458
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -39.348
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: 55
Temperature: 1.000000
Total energy: -555.445124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.445124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.823925 (E_RNA)
where:
Base-Base interactions energy: -395.360
where: short stacking energy: -156.342
Base-Backbone interact. energy: 0.288
local terms energy: -160.752219
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -49.495
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -527.903612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.943989 (E_RNA)
where:
Base-Base interactions energy: -377.060
where: short stacking energy: -145.232
Base-Backbone interact. energy: -0.220
local terms energy: -150.663689
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -43.788
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -522.760712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.760712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.085304 (E_RNA)
where:
Base-Base interactions energy: -375.750
where: short stacking energy: -151.045
Base-Backbone interact. energy: -0.001
local terms energy: -147.333710
where:
bonds (distance) C4'-P energy: -19.171
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -45.377
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -511.695761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.013472 (E_RNA)
where:
Base-Base interactions energy: -372.401
where: short stacking energy: -141.629
Base-Backbone interact. energy: -0.030
local terms energy: -139.582416
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -22.754
flat angles C4'-P-C4' energy: -26.504
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -45.480
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -515.388382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.388382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.499306 (E_RNA)
where:
Base-Base interactions energy: -367.489
where: short stacking energy: -142.007
Base-Backbone interact. energy: -1.079
local terms energy: -146.930979
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -493.603358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.603358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.935173 (E_RNA)
where:
Base-Base interactions energy: -349.138
where: short stacking energy: -137.975
Base-Backbone interact. energy: -0.059
local terms energy: -144.737901
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -27.852
flat angles C4'-P-C4' energy: -24.819
flat angles P-C4'-P energy: -23.085
tors. eta vs tors. theta energy: -45.100
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -479.746460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.746460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.401703 (E_RNA)
where:
Base-Base interactions energy: -345.774
where: short stacking energy: -131.912
Base-Backbone interact. energy: -0.284
local terms energy: -134.344018
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -24.470
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -328.351385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.418284 (E_RNA)
where:
Base-Base interactions energy: -217.495
where: short stacking energy: -98.202
Base-Backbone interact. energy: -0.009
local terms energy: -118.914034
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -24.394
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -23.154
Dist. restrs. and SS energy: 8.067 (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: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -567.098018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.098018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.595986 (E_RNA)
where:
Base-Base interactions energy: -403.693
where: short stacking energy: -160.284
Base-Backbone interact. energy: -0.006
local terms energy: -163.897347
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -50.580
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -557.646175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.646175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.577961 (E_RNA)
where:
Base-Base interactions energy: -409.340
where: short stacking energy: -143.161
Base-Backbone interact. energy: -2.472
local terms energy: -146.765368
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -41.599
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: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -538.689629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.689629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.986135 (E_RNA)
where:
Base-Base interactions energy: -384.349
where: short stacking energy: -146.926
Base-Backbone interact. energy: -0.004
local terms energy: -154.633349
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -540.710756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.710756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.875077 (E_RNA)
where:
Base-Base interactions energy: -390.949
where: short stacking energy: -152.756
Base-Backbone interact. energy: -0.245
local terms energy: -149.680906
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -49.065
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -520.149520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.149520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.529899 (E_RNA)
where:
Base-Base interactions energy: -368.670
where: short stacking energy: -146.297
Base-Backbone interact. energy: -0.005
local terms energy: -151.881415
where:
bonds (distance) C4'-P energy: -24.187
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -516.108571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.653987 (E_RNA)
where:
Base-Base interactions energy: -366.553
where: short stacking energy: -145.073
Base-Backbone interact. energy: -0.009
local terms energy: -150.092465
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -24.284
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -45.440
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -519.889197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.889197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.281476 (E_RNA)
where:
Base-Base interactions energy: -378.391
where: short stacking energy: -153.814
Base-Backbone interact. energy: -0.176
local terms energy: -142.811648
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -22.278
flat angles C4'-P-C4' energy: -25.730
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -48.803
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -500.110947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.110947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.017046 (E_RNA)
where:
Base-Base interactions energy: -375.863
where: short stacking energy: -144.755
Base-Backbone interact. energy: -0.024
local terms energy: -125.799617
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -26.248
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -41.774
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -484.569860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.290479 (E_RNA)
where:
Base-Base interactions energy: -347.634
where: short stacking energy: -124.853
Base-Backbone interact. energy: -0.124
local terms energy: -137.532510
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -25.515
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -43.109
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: 10, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -327.883228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.883228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.171238 (E_RNA)
where:
Base-Base interactions energy: -224.463
where: short stacking energy: -75.754
Base-Backbone interact. energy: 1.881
local terms energy: -111.589984
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -18.414
Dist. restrs. and SS energy: 6.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -561.679598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.679598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.932008 (E_RNA)
where:
Base-Base interactions energy: -396.295
where: short stacking energy: -152.527
Base-Backbone interact. energy: -0.042
local terms energy: -165.594325
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -47.956
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: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -555.012371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.012371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.192295 (E_RNA)
where:
Base-Base interactions energy: -390.174
where: short stacking energy: -151.616
Base-Backbone interact. energy: -0.002
local terms energy: -165.025813
where:
bonds (distance) C4'-P energy: -31.353
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -547.697149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.219399 (E_RNA)
where:
Base-Base interactions energy: -399.181
where: short stacking energy: -144.396
Base-Backbone interact. energy: -1.857
local terms energy: -147.182159
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -539.684979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.684979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.066988 (E_RNA)
where:
Base-Base interactions energy: -381.708
where: short stacking energy: -151.009
Base-Backbone interact. energy: -0.322
local terms energy: -158.037646
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -46.547
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: 1
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -535.230558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.230558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.315991 (E_RNA)
where:
Base-Base interactions energy: -378.742
where: short stacking energy: -144.407
Base-Backbone interact. energy: -0.001
local terms energy: -156.573458
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -27.847
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -47.970
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -520.884189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.884189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.016381 (E_RNA)
where:
Base-Base interactions energy: -375.510
where: short stacking energy: -145.932
Base-Backbone interact. energy: -0.013
local terms energy: -146.493555
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -43.138
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -511.867689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.665001 (E_RNA)
where:
Base-Base interactions energy: -372.814
where: short stacking energy: -142.025
Base-Backbone interact. energy: -0.015
local terms energy: -139.836179
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -47.373
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: 8, replica: 10
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -504.632734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.632734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.009518 (E_RNA)
where:
Base-Base interactions energy: -365.246
where: short stacking energy: -143.040
Base-Backbone interact. energy: -0.001
local terms energy: -141.693557
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -16.308
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -24.783
tors. eta vs tors. theta energy: -45.233
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -485.042386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.042386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.675676 (E_RNA)
where:
Base-Base interactions energy: -358.029
where: short stacking energy: -134.596
Base-Backbone interact. energy: -0.098
local terms energy: -127.548971
where:
bonds (distance) C4'-P energy: -26.888
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -23.103
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -39.584
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: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -336.394938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.394938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.502717 (E_RNA)
where:
Base-Base interactions energy: -249.031
where: short stacking energy: -88.463
Base-Backbone interact. energy: 0.940
local terms energy: -94.411201
where:
bonds (distance) C4'-P energy: -24.909
bonds (distance) P-C4' energy: -12.030
flat angles C4'-P-C4' energy: -16.823
flat angles P-C4'-P energy: -15.494
tors. eta vs tors. theta energy: -25.155
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -561.252397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.252397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.619363 (E_RNA)
where:
Base-Base interactions energy: -396.208
where: short stacking energy: -153.786
Base-Backbone interact. energy: -0.041
local terms energy: -165.369987
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -49.204
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: 3
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -554.781068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.781068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.037328 (E_RNA)
where:
Base-Base interactions energy: -391.202
where: short stacking energy: -155.628
Base-Backbone interact. energy: -0.011
local terms energy: -163.824771
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -27.315
tors. eta vs tors. theta energy: -50.523
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -553.253189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.253189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.605217 (E_RNA)
where:
Base-Base interactions energy: -409.903
where: short stacking energy: -145.395
Base-Backbone interact. energy: -1.536
local terms energy: -144.166279
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -41.092
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -528.461783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.461783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.627798 (E_RNA)
where:
Base-Base interactions energy: -387.068
where: short stacking energy: -148.981
Base-Backbone interact. energy: -0.002
local terms energy: -141.815187
where:
bonds (distance) C4'-P energy: -19.908
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -526.513448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.513448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.624097 (E_RNA)
where:
Base-Base interactions energy: -373.936
where: short stacking energy: -143.016
Base-Backbone interact. energy: -0.003
local terms energy: -152.684925
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -47.777
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: 58
Temperature: 1.150000
Total energy: -528.455849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.455849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.957478 (E_RNA)
where:
Base-Base interactions energy: -367.748
where: short stacking energy: -147.220
Base-Backbone interact. energy: -0.001
local terms energy: -161.208297
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -25.640
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -522.629047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.629047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.113631 (E_RNA)
where:
Base-Base interactions energy: -367.657
where: short stacking energy: -142.761
Base-Backbone interact. energy: -0.004
local terms energy: -155.452855
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -500.546554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.546554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.616650 (E_RNA)
where:
Base-Base interactions energy: -358.171
where: short stacking energy: -138.210
Base-Backbone interact. energy: -0.000
local terms energy: -142.445622
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -23.447
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -43.612
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -493.297493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.297493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.300667 (E_RNA)
where:
Base-Base interactions energy: -351.930
where: short stacking energy: -129.562
Base-Backbone interact. energy: -0.002
local terms energy: -142.369219
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -18.408
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -46.404
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: 10, replica: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -344.661602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.661602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.205953 (E_RNA)
where:
Base-Base interactions energy: -245.723
where: short stacking energy: -85.186
Base-Backbone interact. energy: 2.311
local terms energy: -111.214428
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -24.155
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -27.823
Dist. restrs. and SS energy: 9.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -554.466363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.466363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.570855 (E_RNA)
where:
Base-Base interactions energy: -401.054
where: short stacking energy: -154.057
Base-Backbone interact. energy: -0.022
local terms energy: -153.494896
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -44.678
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: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -554.043321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.043321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.866431 (E_RNA)
where:
Base-Base interactions energy: -399.818
where: short stacking energy: -139.445
Base-Backbone interact. energy: -2.676
local terms energy: -152.372285
where:
bonds (distance) C4'-P energy: -31.579
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -41.684
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -553.964578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.964578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.037084 (E_RNA)
where:
Base-Base interactions energy: -399.820
where: short stacking energy: -159.078
Base-Backbone interact. energy: -0.241
local terms energy: -153.976428
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -537.546442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.407502 (E_RNA)
where:
Base-Base interactions energy: -385.888
where: short stacking energy: -154.430
Base-Backbone interact. energy: -0.017
local terms energy: -152.501904
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -530.093927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.093927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.288317 (E_RNA)
where:
Base-Base interactions energy: -379.123
where: short stacking energy: -143.336
Base-Backbone interact. energy: -0.003
local terms energy: -151.163072
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -26.260
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -43.552
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: 1
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -518.685819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.685819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.621507 (E_RNA)
where:
Base-Base interactions energy: -363.358
where: short stacking energy: -144.269
Base-Backbone interact. energy: -0.021
local terms energy: -156.242761
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -43.653
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: 7, replica: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -508.023735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.023735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.525882 (E_RNA)
where:
Base-Base interactions energy: -373.031
where: short stacking energy: -147.381
Base-Backbone interact. energy: -0.042
local terms energy: -135.452183
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -14.539
flat angles C4'-P-C4' energy: -27.757
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -45.488
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: 8, replica: 4
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -505.158315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.158315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.535750 (E_RNA)
where:
Base-Base interactions energy: -371.813
where: short stacking energy: -140.316
Base-Backbone interact. energy: -0.322
local terms energy: -133.400504
where:
bonds (distance) C4'-P energy: -18.852
bonds (distance) P-C4' energy: -14.954
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -48.964
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -480.439104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.439104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.697519 (E_RNA)
where:
Base-Base interactions energy: -350.505
where: short stacking energy: -132.532
Base-Backbone interact. energy: -0.003
local terms energy: -130.188884
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -23.687
flat angles C4'-P-C4' energy: -24.927
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -41.897
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -344.689034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.689034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.413383 (E_RNA)
where:
Base-Base interactions energy: -246.527
where: short stacking energy: -81.713
Base-Backbone interact. energy: -1.561
local terms energy: -104.325464
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -21.731
Dist. restrs. and SS energy: 7.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -574.838043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.838043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.053885 (E_RNA)
where:
Base-Base interactions energy: -421.206
where: short stacking energy: -145.667
Base-Backbone interact. energy: -1.596
local terms energy: -153.251805
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -43.395
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: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -556.578720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.578720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.848394 (E_RNA)
where:
Base-Base interactions energy: -389.592
where: short stacking energy: -152.833
Base-Backbone interact. energy: -0.012
local terms energy: -167.244814
where:
bonds (distance) C4'-P energy: -32.512
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -538.677038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.677038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.045347 (E_RNA)
where:
Base-Base interactions energy: -378.790
where: short stacking energy: -142.255
Base-Backbone interact. energy: -0.216
local terms energy: -160.039001
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -44.638
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -533.867059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.867059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.311160 (E_RNA)
where:
Base-Base interactions energy: -378.402
where: short stacking energy: -152.465
Base-Backbone interact. energy: -0.011
local terms energy: -155.898086
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -28.560
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -45.323
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -519.770180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.770180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.895155 (E_RNA)
where:
Base-Base interactions energy: -373.520
where: short stacking energy: -148.593
Base-Backbone interact. energy: -0.004
local terms energy: -146.371723
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -20.089
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -49.065
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -509.905415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.905415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.078573 (E_RNA)
where:
Base-Base interactions energy: -366.692
where: short stacking energy: -138.089
Base-Backbone interact. energy: -0.004
local terms energy: -143.383013
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -45.926
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -527.367437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.367437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.502299 (E_RNA)
where:
Base-Base interactions energy: -378.075
where: short stacking energy: -142.172
Base-Backbone interact. energy: -0.161
local terms energy: -149.266352
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -505.903693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.903693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.118381 (E_RNA)
where:
Base-Base interactions energy: -366.170
where: short stacking energy: -146.242
Base-Backbone interact. energy: -0.003
local terms energy: -139.945463
where:
bonds (distance) C4'-P energy: -30.014
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -44.945
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -481.602195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.602195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.053498 (E_RNA)
where:
Base-Base interactions energy: -357.401
where: short stacking energy: -144.035
Base-Backbone interact. energy: -0.218
local terms energy: -124.434420
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -24.255
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -38.613
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -326.446625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.446625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.728543 (E_RNA)
where:
Base-Base interactions energy: -233.464
where: short stacking energy: -80.081
Base-Backbone interact. energy: -0.346
local terms energy: -99.442039
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -23.134
flat angles C4'-P-C4' energy: -18.032
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -20.952
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -568.925403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.925403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.325202 (E_RNA)
where:
Base-Base interactions energy: -413.497
where: short stacking energy: -139.005
Base-Backbone interact. energy: -1.370
local terms energy: -154.458589
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -40.428
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: 2, replica: 3
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -553.340486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.340486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.542169 (E_RNA)
where:
Base-Base interactions energy: -397.728
where: short stacking energy: -153.588
Base-Backbone interact. energy: -0.006
local terms energy: -155.807690
where:
bonds (distance) C4'-P energy: -22.478
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -48.020
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: 7
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -541.855834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.855834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.958127 (E_RNA)
where:
Base-Base interactions energy: -385.884
where: short stacking energy: -153.198
Base-Backbone interact. energy: -0.029
local terms energy: -156.047285
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -25.984
tors. eta vs tors. theta energy: -47.501
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -532.173791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.173791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.581218 (E_RNA)
where:
Base-Base interactions energy: -383.882
where: short stacking energy: -158.385
Base-Backbone interact. energy: 0.842
local terms energy: -149.685129
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -33.661
flat angles P-C4'-P energy: -18.376
tors. eta vs tors. theta energy: -43.828
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -537.215883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.215883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.697369 (E_RNA)
where:
Base-Base interactions energy: -393.847
where: short stacking energy: -153.428
Base-Backbone interact. energy: -0.292
local terms energy: -143.559095
where:
bonds (distance) C4'-P energy: -25.665
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -26.013
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -46.717
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: 4
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -514.960423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.960423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.491273 (E_RNA)
where:
Base-Base interactions energy: -369.043
where: short stacking energy: -137.570
Base-Backbone interact. energy: -0.293
local terms energy: -146.155144
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -29.061
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -45.661
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: 7, replica: 5
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -501.341852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.341852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.111700 (E_RNA)
where:
Base-Base interactions energy: -377.402
where: short stacking energy: -148.372
Base-Backbone interact. energy: 0.015
local terms energy: -124.724686
where:
bonds (distance) C4'-P energy: -12.293
bonds (distance) P-C4' energy: -22.596
flat angles C4'-P-C4' energy: -27.897
flat angles P-C4'-P energy: -16.260
tors. eta vs tors. theta energy: -45.678
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -501.324289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.324289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.879384 (E_RNA)
where:
Base-Base interactions energy: -372.215
where: short stacking energy: -143.857
Base-Backbone interact. energy: -0.162
local terms energy: -129.502707
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -20.127
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -45.264
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -479.674200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.674200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.317537 (E_RNA)
where:
Base-Base interactions energy: -338.966
where: short stacking energy: -126.767
Base-Backbone interact. energy: -0.106
local terms energy: -141.245563
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -41.918
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: 10, replica: 6
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -335.955541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.955541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.798352 (E_RNA)
where:
Base-Base interactions energy: -233.060
where: short stacking energy: -91.269
Base-Backbone interact. energy: 1.480
local terms energy: -113.218868
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -21.249
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -21.422
Dist. restrs. and SS energy: 8.843 (S_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: 62
Temperature: 0.900000
Total energy: -557.599570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.599570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.829962 (E_RNA)
where:
Base-Base interactions energy: -395.394
where: short stacking energy: -157.314
Base-Backbone interact. energy: -0.005
local terms energy: -162.431349
where:
bonds (distance) C4'-P energy: -24.648
bonds (distance) P-C4' energy: -33.653
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -554.225076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.225076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.387618 (E_RNA)
where:
Base-Base interactions energy: -394.628
where: short stacking energy: -139.459
Base-Backbone interact. energy: -2.484
local terms energy: -158.275576
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -42.214
Dist. restrs. and SS energy: 1.163 (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: 9
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -542.959178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.959178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.264067 (E_RNA)
where:
Base-Base interactions energy: -384.560
where: short stacking energy: -145.301
Base-Backbone interact. energy: -0.040
local terms energy: -158.664918
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -45.872
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -520.794802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.794802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.070201 (E_RNA)
where:
Base-Base interactions energy: -375.200
where: short stacking energy: -144.016
Base-Backbone interact. energy: -0.064
local terms energy: -145.806730
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -24.940
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -45.876
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -527.721248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.721248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.975316 (E_RNA)
where:
Base-Base interactions energy: -379.353
where: short stacking energy: -145.852
Base-Backbone interact. energy: -0.005
local terms energy: -148.616620
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -531.425897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.425897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.731429 (E_RNA)
where:
Base-Base interactions energy: -373.140
where: short stacking energy: -150.028
Base-Backbone interact. energy: -0.301
local terms energy: -158.290474
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -49.272
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: 5
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -493.718207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.718207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.694883 (E_RNA)
where:
Base-Base interactions energy: -368.784
where: short stacking energy: -139.084
Base-Backbone interact. energy: -0.030
local terms energy: -125.881802
where:
bonds (distance) C4'-P energy: -15.207
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -25.305
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -44.351
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: 8, replica: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -489.371753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.371753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.767327 (E_RNA)
where:
Base-Base interactions energy: -362.659
where: short stacking energy: -134.292
Base-Backbone interact. energy: -0.019
local terms energy: -127.089386
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -22.822
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -44.236
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: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -493.941917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.941917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.208902 (E_RNA)
where:
Base-Base interactions energy: -362.026
where: short stacking energy: -142.579
Base-Backbone interact. energy: -0.889
local terms energy: -131.293220
where:
bonds (distance) C4'-P energy: -24.431
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: -27.110
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -43.708
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: 10, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -329.304839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.304839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.990965 (E_RNA)
where:
Base-Base interactions energy: -245.333
where: short stacking energy: -85.460
Base-Backbone interact. energy: 0.735
local terms energy: -94.393181
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -20.158
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -16.293
Dist. restrs. and SS energy: 9.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -559.148027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.148027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.539794 (E_RNA)
where:
Base-Base interactions energy: -398.598
where: short stacking energy: -163.789
Base-Backbone interact. energy: -0.003
local terms energy: -160.939052
where:
bonds (distance) C4'-P energy: -25.985
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -52.720
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: 2, replica: 9
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -542.153436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.153436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.363119 (E_RNA)
where:
Base-Base interactions energy: -392.811
where: short stacking energy: -151.323
Base-Backbone interact. energy: -0.053
local terms energy: -149.499136
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -29.420
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -46.793
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: 8
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -539.315381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.315381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.431125 (E_RNA)
where:
Base-Base interactions energy: -383.423
where: short stacking energy: -130.168
Base-Backbone interact. energy: -2.882
local terms energy: -154.125597
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -39.852
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: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -536.396328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.396328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.341028 (E_RNA)
where:
Base-Base interactions energy: -385.450
where: short stacking energy: -147.395
Base-Backbone interact. energy: -0.223
local terms energy: -151.668133
where:
bonds (distance) C4'-P energy: -21.728
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -540.461210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.461210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.278863 (E_RNA)
where:
Base-Base interactions energy: -384.764
where: short stacking energy: -140.116
Base-Backbone interact. energy: -0.307
local terms energy: -156.208061
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -32.295
flat angles C4'-P-C4' energy: -27.134
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -44.953
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: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -519.174681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.174681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.647591 (E_RNA)
where:
Base-Base interactions energy: -370.259
where: short stacking energy: -138.865
Base-Backbone interact. energy: -0.264
local terms energy: -149.124711
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -26.654
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -43.857
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -502.374621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.374621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.699363 (E_RNA)
where:
Base-Base interactions energy: -362.073
where: short stacking energy: -141.669
Base-Backbone interact. energy: -0.003
local terms energy: -141.987132
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -47.788
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -504.319307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.319307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.612080 (E_RNA)
where:
Base-Base interactions energy: -372.029
where: short stacking energy: -140.780
Base-Backbone interact. energy: -0.004
local terms energy: -132.579059
where:
bonds (distance) C4'-P energy: -19.233
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -26.475
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -44.935
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: 9, replica: 10
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -504.259316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.259316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.689162 (E_RNA)
where:
Base-Base interactions energy: -368.689
where: short stacking energy: -140.595
Base-Backbone interact. energy: -0.007
local terms energy: -136.948999
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -26.664
flat angles P-C4'-P energy: -18.563
tors. eta vs tors. theta energy: -42.358
Dist. restrs. and SS energy: 0.430 (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: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -373.867367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.867367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.772596 (E_RNA)
where:
Base-Base interactions energy: -270.157
where: short stacking energy: -89.901
Base-Backbone interact. energy: 1.377
local terms energy: -106.992434
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -23.731
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -24.337
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -550.725060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.725060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.931507 (E_RNA)
where:
Base-Base interactions energy: -390.229
where: short stacking energy: -151.679
Base-Backbone interact. energy: -0.002
local terms energy: -161.310886
where:
bonds (distance) C4'-P energy: -32.626
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -550.159218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.159218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.447172 (E_RNA)
where:
Base-Base interactions energy: -396.464
where: short stacking energy: -151.437
Base-Backbone interact. energy: 0.718
local terms energy: -154.700993
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -45.286
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -562.302266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.302266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.080664 (E_RNA)
where:
Base-Base interactions energy: -411.260
where: short stacking energy: -144.892
Base-Backbone interact. energy: -1.206
local terms energy: -151.614509
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -31.652
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -42.787
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: 4, replica: 7
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -534.958797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.958797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.118491 (E_RNA)
where:
Base-Base interactions energy: -388.844
where: short stacking energy: -152.392
Base-Backbone interact. energy: -0.013
local terms energy: -146.609508
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -527.466015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.466015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.874355 (E_RNA)
where:
Base-Base interactions energy: -381.141
where: short stacking energy: -146.895
Base-Backbone interact. energy: -0.002
local terms energy: -146.731185
where:
bonds (distance) C4'-P energy: -14.905
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -26.232
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -516.663273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.663273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.880519 (E_RNA)
where:
Base-Base interactions energy: -374.471
where: short stacking energy: -137.074
Base-Backbone interact. energy: -0.374
local terms energy: -142.035113
where:
bonds (distance) C4'-P energy: -21.422
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -27.519
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -44.740
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: 5
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -502.444275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.444275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.161755 (E_RNA)
where:
Base-Base interactions energy: -365.917
where: short stacking energy: -138.031
Base-Backbone interact. energy: -0.604
local terms energy: -136.640587
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -514.650277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.650277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.945912 (E_RNA)
where:
Base-Base interactions energy: -372.910
where: short stacking energy: -147.122
Base-Backbone interact. energy: -0.003
local terms energy: -142.032461
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -502.518641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.518641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.088713 (E_RNA)
where:
Base-Base interactions energy: -368.401
where: short stacking energy: -149.678
Base-Backbone interact. energy: -0.006
local terms energy: -134.681611
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -14.065
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -45.009
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: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -354.357072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.357072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.747531 (E_RNA)
where:
Base-Base interactions energy: -261.156
where: short stacking energy: -89.328
Base-Backbone interact. energy: -0.516
local terms energy: -95.075474
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -19.575
flat angles P-C4'-P energy: -10.978
tors. eta vs tors. theta energy: -21.403
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -555.683880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.683880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.797471 (E_RNA)
where:
Base-Base interactions energy: -395.908
where: short stacking energy: -151.133
Base-Backbone interact. energy: -0.000
local terms energy: -160.171067
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -33.710
flat angles P-C4'-P energy: -28.342
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -552.291697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.050924 (E_RNA)
where:
Base-Base interactions energy: -405.597
where: short stacking energy: -147.645
Base-Backbone interact. energy: -2.876
local terms energy: -144.578170
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -45.096
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -550.726152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.726152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.945953 (E_RNA)
where:
Base-Base interactions energy: -390.827
where: short stacking energy: -150.118
Base-Backbone interact. energy: -0.043
local terms energy: -161.076366
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -48.404
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -540.458288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.458288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.843469 (E_RNA)
where:
Base-Base interactions energy: -393.051
where: short stacking energy: -150.116
Base-Backbone interact. energy: -0.007
local terms energy: -147.786103
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -48.968
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: 7
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -525.506701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.506701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.206061 (E_RNA)
where:
Base-Base interactions energy: -374.686
where: short stacking energy: -139.495
Base-Backbone interact. energy: -0.100
local terms energy: -151.419821
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -46.453
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: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -524.500935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.500935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.997364 (E_RNA)
where:
Base-Base interactions energy: -397.451
where: short stacking energy: -151.734
Base-Backbone interact. energy: -0.069
local terms energy: -127.477620
where:
bonds (distance) C4'-P energy: -11.384
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -43.867
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -504.507433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.507433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.990522 (E_RNA)
where:
Base-Base interactions energy: -364.281
where: short stacking energy: -143.797
Base-Backbone interact. energy: -0.004
local terms energy: -140.705341
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -44.268
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: 8, replica: 2
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -508.528854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.528854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.189900 (E_RNA)
where:
Base-Base interactions energy: -361.938
where: short stacking energy: -128.692
Base-Backbone interact. energy: -0.022
local terms energy: -147.229049
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -26.884
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -46.923
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: 9, replica: 10
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -505.546752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.546752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.693312 (E_RNA)
where:
Base-Base interactions energy: -359.206
where: short stacking energy: -130.903
Base-Backbone interact. energy: -0.173
local terms energy: -146.313886
where:
bonds (distance) C4'-P energy: -22.395
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -17.731
tors. eta vs tors. theta energy: -44.895
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -353.419390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.419390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.241324 (E_RNA)
where:
Base-Base interactions energy: -250.625
where: short stacking energy: -88.453
Base-Backbone interact. energy: -0.420
local terms energy: -109.196144
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -25.363
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -18.504
Dist. restrs. and SS energy: 6.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -568.412705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.412705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.167150 (E_RNA)
where:
Base-Base interactions energy: -402.323
where: short stacking energy: -160.419
Base-Backbone interact. energy: -0.001
local terms energy: -166.843386
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -50.507
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -558.988936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.628820 (E_RNA)
where:
Base-Base interactions energy: -404.890
where: short stacking energy: -148.630
Base-Backbone interact. energy: 0.682
local terms energy: -156.420815
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -42.215
Dist. restrs. and SS energy: 1.640 (S_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: 66
Temperature: 1.000000
Total energy: -544.812502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.812502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.114063 (E_RNA)
where:
Base-Base interactions energy: -385.231
where: short stacking energy: -148.792
Base-Backbone interact. energy: -0.243
local terms energy: -159.640007
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -26.979
tors. eta vs tors. theta energy: -47.577
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: 66
Temperature: 1.050000
Total energy: -540.366891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.366891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.761107 (E_RNA)
where:
Base-Base interactions energy: -390.313
where: short stacking energy: -148.206
Base-Backbone interact. energy: -0.010
local terms energy: -150.438183
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -44.463
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: 1
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -519.874319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.874319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.980555 (E_RNA)
where:
Base-Base interactions energy: -378.105
where: short stacking energy: -145.831
Base-Backbone interact. energy: -0.013
local terms energy: -142.615105
where:
bonds (distance) C4'-P energy: -16.435
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -504.683572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.683572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.392756 (E_RNA)
where:
Base-Base interactions energy: -356.259
where: short stacking energy: -140.260
Base-Backbone interact. energy: -0.003
local terms energy: -149.131563
where:
bonds (distance) C4'-P energy: -29.614
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -46.164
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -494.985596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.985596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.453575 (E_RNA)
where:
Base-Base interactions energy: -367.827
where: short stacking energy: -134.873
Base-Backbone interact. energy: -0.034
local terms energy: -127.698137
where:
bonds (distance) C4'-P energy: -20.685
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -41.675
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -498.080673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.080673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.433425 (E_RNA)
where:
Base-Base interactions energy: -359.848
where: short stacking energy: -137.871
Base-Backbone interact. energy: -0.435
local terms energy: -138.149929
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -29.401
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -43.705
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: 9, replica: 10
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -481.174300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.174300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.625005 (E_RNA)
where:
Base-Base interactions energy: -351.311
where: short stacking energy: -127.643
Base-Backbone interact. energy: -0.018
local terms energy: -130.296384
where:
bonds (distance) C4'-P energy: -21.808
bonds (distance) P-C4' energy: -20.528
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -45.589
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -342.679301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.679301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.232042 (E_RNA)
where:
Base-Base interactions energy: -242.315
where: short stacking energy: -95.713
Base-Backbone interact. energy: 1.051
local terms energy: -106.967453
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -20.242
flat angles C4'-P-C4' energy: -22.919
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -23.001
Dist. restrs. and SS energy: 5.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -562.448738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.448738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.597830 (E_RNA)
where:
Base-Base interactions energy: -403.591
where: short stacking energy: -156.086
Base-Backbone interact. energy: -0.042
local terms energy: -158.964675
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -46.106
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -553.559602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.559602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.561324 (E_RNA)
where:
Base-Base interactions energy: -403.759
where: short stacking energy: -142.113
Base-Backbone interact. energy: -1.673
local terms energy: -149.129856
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -34.541
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -43.808
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: 3, replica: 3
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -548.233146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.233146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.520025 (E_RNA)
where:
Base-Base interactions energy: -395.109
where: short stacking energy: -151.958
Base-Backbone interact. energy: -0.004
local terms energy: -153.406858
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -26.706
flat angles P-C4'-P energy: -24.766
tors. eta vs tors. theta energy: -50.394
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -533.640725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.640725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.720284 (E_RNA)
where:
Base-Base interactions energy: -376.220
where: short stacking energy: -150.308
Base-Backbone interact. energy: -0.001
local terms energy: -157.499931
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -48.155
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -525.423185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.423185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.666938 (E_RNA)
where:
Base-Base interactions energy: -379.876
where: short stacking energy: -148.514
Base-Backbone interact. energy: -0.001
local terms energy: -145.789448
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -46.612
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: 7
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -505.947940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.947940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.061292 (E_RNA)
where:
Base-Base interactions energy: -375.470
where: short stacking energy: -145.879
Base-Backbone interact. energy: -0.040
local terms energy: -131.217832
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -26.076
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -40.434
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -491.637974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.637974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.728674 (E_RNA)
where:
Base-Base interactions energy: -350.494
where: short stacking energy: -129.346
Base-Backbone interact. energy: -0.105
local terms energy: -142.130007
where:
bonds (distance) C4'-P energy: -28.720
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -18.826
tors. eta vs tors. theta energy: -41.577
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -505.924211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.924211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.304633 (E_RNA)
where:
Base-Base interactions energy: -358.858
where: short stacking energy: -139.369
Base-Backbone interact. energy: -0.591
local terms energy: -148.004703
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -40.759
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -483.650080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.650080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.982634 (E_RNA)
where:
Base-Base interactions energy: -347.552
where: short stacking energy: -129.091
Base-Backbone interact. energy: -0.052
local terms energy: -136.378378
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -41.551
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: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -357.816437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.816437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.143655 (E_RNA)
where:
Base-Base interactions energy: -257.568
where: short stacking energy: -95.980
Base-Backbone interact. energy: 0.290
local terms energy: -106.866052
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -22.903
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -19.456
Dist. restrs. and SS energy: 6.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -565.594002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.594002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.890660 (E_RNA)
where:
Base-Base interactions energy: -412.278
where: short stacking energy: -136.880
Base-Backbone interact. energy: -1.461
local terms energy: -152.151624
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -36.522
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -39.352
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: 2, replica: 9
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -555.035350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.035350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.436514 (E_RNA)
where:
Base-Base interactions energy: -395.474
where: short stacking energy: -157.846
Base-Backbone interact. energy: -0.001
local terms energy: -160.196248
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -559.252541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.252541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.755112 (E_RNA)
where:
Base-Base interactions energy: -401.329
where: short stacking energy: -164.816
Base-Backbone interact. energy: -0.026
local terms energy: -158.400101
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -540.641832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.641832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.210848 (E_RNA)
where:
Base-Base interactions energy: -384.011
where: short stacking energy: -158.019
Base-Backbone interact. energy: -0.028
local terms energy: -157.172498
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -50.067
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: 68
Temperature: 1.100000
Total energy: -501.199963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.199963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.716107 (E_RNA)
where:
Base-Base interactions energy: -360.711
where: short stacking energy: -128.984
Base-Backbone interact. energy: -0.013
local terms energy: -140.992340
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -25.919
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -38.924
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -512.436127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.436127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.964392 (E_RNA)
where:
Base-Base interactions energy: -372.743
where: short stacking energy: -142.116
Base-Backbone interact. energy: -0.348
local terms energy: -139.873262
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -43.356
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -515.145527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.145527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.407383 (E_RNA)
where:
Base-Base interactions energy: -380.217
where: short stacking energy: -149.260
Base-Backbone interact. energy: -0.065
local terms energy: -135.124788
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -16.174
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -17.574
tors. eta vs tors. theta energy: -46.109
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -490.781930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.781930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.130790 (E_RNA)
where:
Base-Base interactions energy: -366.152
where: short stacking energy: -138.558
Base-Backbone interact. energy: -0.024
local terms energy: -124.955280
where:
bonds (distance) C4'-P energy: -16.129
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -26.283
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -37.164
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -491.532119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.532119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.857595 (E_RNA)
where:
Base-Base interactions energy: -344.065
where: short stacking energy: -136.521
Base-Backbone interact. energy: -0.160
local terms energy: -147.632379
where:
bonds (distance) C4'-P energy: -23.282
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -43.099
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -374.158238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.158238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.169524 (E_RNA)
where:
Base-Base interactions energy: -280.594
where: short stacking energy: -99.735
Base-Backbone interact. energy: -0.387
local terms energy: -97.187966
where:
bonds (distance) C4'-P energy: -6.572
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -25.737
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -23.698
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -569.563533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.563533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.771867 (E_RNA)
where:
Base-Base interactions energy: -409.907
where: short stacking energy: -147.120
Base-Backbone interact. energy: -2.399
local terms energy: -158.466498
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -32.941
flat angles C4'-P-C4' energy: -34.905
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -41.519
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -543.408910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.408910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.948602 (E_RNA)
where:
Base-Base interactions energy: -391.466
where: short stacking energy: -154.081
Base-Backbone interact. energy: -0.006
local terms energy: -152.477156
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -20.764
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -46.503
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: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -541.226818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.226818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.281310 (E_RNA)
where:
Base-Base interactions energy: -388.839
where: short stacking energy: -153.573
Base-Backbone interact. energy: -0.004
local terms energy: -153.438454
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 1.054 (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: 7
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -526.302135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.302135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.451203 (E_RNA)
where:
Base-Base interactions energy: -383.918
where: short stacking energy: -152.515
Base-Backbone interact. energy: -0.039
local terms energy: -142.493677
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -15.751
tors. eta vs tors. theta energy: -46.371
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -532.349696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.349696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.885046 (E_RNA)
where:
Base-Base interactions energy: -380.825
where: short stacking energy: -151.853
Base-Backbone interact. energy: -0.011
local terms energy: -152.048752
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -47.264
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: 6, replica: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -508.425856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.425856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.960592 (E_RNA)
where:
Base-Base interactions energy: -374.370
where: short stacking energy: -149.596
Base-Backbone interact. energy: 0.027
local terms energy: -134.617770
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -14.004
tors. eta vs tors. theta energy: -46.073
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: 1
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -495.280387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.280387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.972198 (E_RNA)
where:
Base-Base interactions energy: -359.794
where: short stacking energy: -140.374
Base-Backbone interact. energy: -0.018
local terms energy: -136.160642
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -20.375
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -41.698
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: 69
Temperature: 1.250000
Total energy: -483.074550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.074550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.580560 (E_RNA)
where:
Base-Base interactions energy: -348.935
where: short stacking energy: -140.695
Base-Backbone interact. energy: -0.006
local terms energy: -134.639559
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -22.739
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -482.546540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.546540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.874718 (E_RNA)
where:
Base-Base interactions energy: -357.463
where: short stacking energy: -134.218
Base-Backbone interact. energy: -0.013
local terms energy: -125.399141
where:
bonds (distance) C4'-P energy: -14.034
bonds (distance) P-C4' energy: -20.311
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -44.433
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -358.328100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.328100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.335531 (E_RNA)
where:
Base-Base interactions energy: -266.637
where: short stacking energy: -83.790
Base-Backbone interact. energy: 1.000
local terms energy: -94.698482
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -14.672
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -16.847
Dist. restrs. and SS energy: 2.007 (S_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: 70
Temperature: 0.900000
Total energy: -567.388245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.388245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.949176 (E_RNA)
where:
Base-Base interactions energy: -407.350
where: short stacking energy: -140.022
Base-Backbone interact. energy: -1.298
local terms energy: -160.300889
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -31.990
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -43.155
Dist. restrs. and SS energy: 1.561 (S_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: 70
Temperature: 0.950000
Total energy: -552.818078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.818078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.002931 (E_RNA)
where:
Base-Base interactions energy: -398.956
where: short stacking energy: -154.989
Base-Backbone interact. energy: -0.004
local terms energy: -154.343115
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -551.386272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.386272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.608653 (E_RNA)
where:
Base-Base interactions energy: -400.765
where: short stacking energy: -158.795
Base-Backbone interact. energy: -0.002
local terms energy: -150.842168
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -46.899
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -530.693234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.693234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.217975 (E_RNA)
where:
Base-Base interactions energy: -386.927
where: short stacking energy: -143.768
Base-Backbone interact. energy: -0.103
local terms energy: -145.188187
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -44.337
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: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -526.668692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.668692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.826326 (E_RNA)
where:
Base-Base interactions energy: -376.574
where: short stacking energy: -144.053
Base-Backbone interact. energy: -0.083
local terms energy: -150.169405
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -32.427
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -44.795
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -510.086315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.086315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.487549 (E_RNA)
where:
Base-Base interactions energy: -374.594
where: short stacking energy: -144.190
Base-Backbone interact. energy: -0.079
local terms energy: -135.814987
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -42.591
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: 2
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -502.478965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.478965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.943904 (E_RNA)
where:
Base-Base interactions energy: -360.759
where: short stacking energy: -137.789
Base-Backbone interact. energy: -0.001
local terms energy: -142.183344
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -43.922
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: 1
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -498.250479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.250479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.050430 (E_RNA)
where:
Base-Base interactions energy: -361.172
where: short stacking energy: -140.836
Base-Backbone interact. energy: -0.085
local terms energy: -137.990182
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -482.993598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.993598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.911931 (E_RNA)
where:
Base-Base interactions energy: -343.896
where: short stacking energy: -132.394
Base-Backbone interact. energy: -0.766
local terms energy: -139.250021
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -43.487
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -354.960131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.960131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.970653 (E_RNA)
where:
Base-Base interactions energy: -251.560
where: short stacking energy: -95.461
Base-Backbone interact. energy: -0.438
local terms energy: -112.972807
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -20.511
flat angles C4'-P-C4' energy: -27.132
flat angles P-C4'-P energy: -16.652
tors. eta vs tors. theta energy: -27.640
Dist. restrs. and SS energy: 10.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -571.293958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.159211 (E_RNA)
where:
Base-Base interactions energy: -415.835
where: short stacking energy: -145.562
Base-Backbone interact. energy: -2.483
local terms energy: -153.841287
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -43.923
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: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -542.782143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.782143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.170653 (E_RNA)
where:
Base-Base interactions energy: -385.772
where: short stacking energy: -150.293
Base-Backbone interact. energy: 0.135
local terms energy: -157.534035
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -48.175
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -553.435379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.435379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.689652 (E_RNA)
where:
Base-Base interactions energy: -389.635
where: short stacking energy: -151.708
Base-Backbone interact. energy: -0.002
local terms energy: -164.052581
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -48.936
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -532.943885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.943885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.064073 (E_RNA)
where:
Base-Base interactions energy: -383.449
where: short stacking energy: -149.911
Base-Backbone interact. energy: -0.020
local terms energy: -149.595056
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -41.184
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -517.887427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.887427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.017956 (E_RNA)
where:
Base-Base interactions energy: -373.540
where: short stacking energy: -140.830
Base-Backbone interact. energy: -0.248
local terms energy: -144.229639
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -17.366
tors. eta vs tors. theta energy: -43.816
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -507.941688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.941688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.134695 (E_RNA)
where:
Base-Base interactions energy: -374.934
where: short stacking energy: -146.206
Base-Backbone interact. energy: -0.001
local terms energy: -133.199811
where:
bonds (distance) C4'-P energy: -21.024
bonds (distance) P-C4' energy: -20.325
flat angles C4'-P-C4' energy: -28.361
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -42.434
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -507.320295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.320295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.824139 (E_RNA)
where:
Base-Base interactions energy: -369.799
where: short stacking energy: -140.410
Base-Backbone interact. energy: -0.104
local terms energy: -137.921025
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -42.631
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: 5
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -483.813829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.813829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.027992 (E_RNA)
where:
Base-Base interactions energy: -353.296
where: short stacking energy: -137.760
Base-Backbone interact. energy: -0.043
local terms energy: -130.688989
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -24.922
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -37.993
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -487.169669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.169669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.721416 (E_RNA)
where:
Base-Base interactions energy: -364.012
where: short stacking energy: -140.421
Base-Backbone interact. energy: -1.000
local terms energy: -124.391970
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -9.816
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -14.772
tors. eta vs tors. theta energy: -44.997
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -353.481866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.342977 (E_RNA)
where:
Base-Base interactions energy: -249.525
where: short stacking energy: -82.425
Base-Backbone interact. energy: 1.743
local terms energy: -115.560725
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -24.318
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -557.271790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.788504 (E_RNA)
where:
Base-Base interactions energy: -407.908
where: short stacking energy: -142.166
Base-Backbone interact. energy: -1.546
local terms energy: -148.335220
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -19.216
tors. eta vs tors. theta energy: -43.100
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: 4
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -553.650184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.650184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.425585 (E_RNA)
where:
Base-Base interactions energy: -388.316
where: short stacking energy: -152.127
Base-Backbone interact. energy: -0.002
local terms energy: -166.108209
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -51.117
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -533.803116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.803116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.049771 (E_RNA)
where:
Base-Base interactions energy: -388.230
where: short stacking energy: -149.422
Base-Backbone interact. energy: -0.724
local terms energy: -145.096436
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -29.361
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -46.407
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -532.176726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.176726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.377915 (E_RNA)
where:
Base-Base interactions energy: -375.197
where: short stacking energy: -148.077
Base-Backbone interact. energy: -0.003
local terms energy: -157.178511
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -510.365394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.365394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.892638 (E_RNA)
where:
Base-Base interactions energy: -365.599
where: short stacking energy: -136.642
Base-Backbone interact. energy: -0.112
local terms energy: -145.182442
where:
bonds (distance) C4'-P energy: -27.569
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -42.079
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -511.320421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.320421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.773500 (E_RNA)
where:
Base-Base interactions energy: -360.651
where: short stacking energy: -139.065
Base-Backbone interact. energy: -0.015
local terms energy: -151.320904
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -44.853
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -484.694093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.373896 (E_RNA)
where:
Base-Base interactions energy: -357.138
where: short stacking energy: -132.791
Base-Backbone interact. energy: -0.008
local terms energy: -128.228467
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -21.941
flat angles P-C4'-P energy: -18.226
tors. eta vs tors. theta energy: -41.609
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: 10
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -503.469000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.469000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.331655 (E_RNA)
where:
Base-Base interactions energy: -360.600
where: short stacking energy: -143.455
Base-Backbone interact. energy: -0.314
local terms energy: -143.417851
where:
bonds (distance) C4'-P energy: -28.619
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -45.801
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -485.399656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.399656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.188465 (E_RNA)
where:
Base-Base interactions energy: -352.880
where: short stacking energy: -139.015
Base-Backbone interact. energy: -0.058
local terms energy: -133.250677
where:
bonds (distance) C4'-P energy: -21.098
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -24.143
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -41.365
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -355.689014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.689014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.271658 (E_RNA)
where:
Base-Base interactions energy: -259.801
where: short stacking energy: -90.270
Base-Backbone interact. energy: 2.993
local terms energy: -105.463611
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -20.515
flat angles C4'-P-C4' energy: -28.474
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -25.377
Dist. restrs. and SS energy: 6.583 (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: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -570.029338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.029338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.490259 (E_RNA)
where:
Base-Base interactions energy: -419.932
where: short stacking energy: -148.756
Base-Backbone interact. energy: -2.512
local terms energy: -148.046810
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -43.729
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: 3
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -554.755106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.755106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.907678 (E_RNA)
where:
Base-Base interactions energy: -401.518
where: short stacking energy: -151.571
Base-Backbone interact. energy: -0.047
local terms energy: -153.356827
where:
bonds (distance) C4'-P energy: -23.961
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -45.641
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -545.105553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.105553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.407974 (E_RNA)
where:
Base-Base interactions energy: -390.725
where: short stacking energy: -153.909
Base-Backbone interact. energy: -0.002
local terms energy: -154.681368
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -23.216
tors. eta vs tors. theta energy: -47.914
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: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -528.252337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.252337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.810755 (E_RNA)
where:
Base-Base interactions energy: -377.179
where: short stacking energy: -143.244
Base-Backbone interact. energy: -0.121
local terms energy: -151.510898
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -531.253651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.253651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.018791 (E_RNA)
where:
Base-Base interactions energy: -387.420
where: short stacking energy: -150.429
Base-Backbone interact. energy: -0.002
local terms energy: -144.597059
where:
bonds (distance) C4'-P energy: -19.793
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -47.902
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -503.962200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.962200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.643568 (E_RNA)
where:
Base-Base interactions energy: -367.097
where: short stacking energy: -140.192
Base-Backbone interact. energy: -0.089
local terms energy: -138.887687
where:
bonds (distance) C4'-P energy: -18.945
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -31.094
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -46.792
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -490.945981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.872842 (E_RNA)
where:
Base-Base interactions energy: -355.656
where: short stacking energy: -128.626
Base-Backbone interact. energy: -0.008
local terms energy: -136.208283
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -21.121
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -41.442
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -492.127489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.127489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.551469 (E_RNA)
where:
Base-Base interactions energy: -358.292
where: short stacking energy: -133.133
Base-Backbone interact. energy: -0.001
local terms energy: -134.258085
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -24.358
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -18.161
tors. eta vs tors. theta energy: -42.331
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -494.604041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.604041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.799613 (E_RNA)
where:
Base-Base interactions energy: -363.335
where: short stacking energy: -141.121
Base-Backbone interact. energy: -0.069
local terms energy: -131.395088
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -28.614
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -42.118
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -333.490734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.490734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.924854 (E_RNA)
where:
Base-Base interactions energy: -245.923
where: short stacking energy: -76.958
Base-Backbone interact. energy: -1.396
local terms energy: -91.605414
where:
bonds (distance) C4'-P energy: -13.754
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -19.191
Dist. restrs. and SS energy: 5.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -553.104909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.104909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.408341 (E_RNA)
where:
Base-Base interactions energy: -391.066
where: short stacking energy: -150.537
Base-Backbone interact. energy: -0.070
local terms energy: -162.272336
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -30.430
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -25.522
tors. eta vs tors. theta energy: -46.323
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: 8
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -552.314159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.314159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.979578 (E_RNA)
where:
Base-Base interactions energy: -401.309
where: short stacking energy: -139.119
Base-Backbone interact. energy: -2.069
local terms energy: -149.602316
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -35.700
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -40.933
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -545.591209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.591209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.851121 (E_RNA)
where:
Base-Base interactions energy: -386.934
where: short stacking energy: -158.479
Base-Backbone interact. energy: -0.001
local terms energy: -158.916052
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -50.474
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: 2
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -539.133798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.133798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.661786 (E_RNA)
where:
Base-Base interactions energy: -389.597
where: short stacking energy: -155.319
Base-Backbone interact. energy: -0.009
local terms energy: -150.056614
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -18.904
tors. eta vs tors. theta energy: -45.830
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -533.261947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.261947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.452035 (E_RNA)
where:
Base-Base interactions energy: -382.600
where: short stacking energy: -148.544
Base-Backbone interact. energy: -0.001
local terms energy: -150.851692
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -24.416
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -509.341321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.341321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.620650 (E_RNA)
where:
Base-Base interactions energy: -370.360
where: short stacking energy: -145.102
Base-Backbone interact. energy: -1.399
local terms energy: -139.171556
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -43.086
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -488.753477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.753477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.112895 (E_RNA)
where:
Base-Base interactions energy: -352.294
where: short stacking energy: -135.459
Base-Backbone interact. energy: -0.644
local terms energy: -136.174294
where:
bonds (distance) C4'-P energy: -20.167
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -30.091
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -38.792
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: 8, replica: 1
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -486.982513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.982513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.888657 (E_RNA)
where:
Base-Base interactions energy: -365.841
where: short stacking energy: -138.788
Base-Backbone interact. energy: -0.102
local terms energy: -121.945356
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -23.582
flat angles P-C4'-P energy: -8.948
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -492.244922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.244922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.551705 (E_RNA)
where:
Base-Base interactions energy: -352.912
where: short stacking energy: -133.964
Base-Backbone interact. energy: -0.016
local terms energy: -141.104071
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -39.460
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -389.408883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.170151 (E_RNA)
where:
Base-Base interactions energy: -272.174
where: short stacking energy: -103.332
Base-Backbone interact. energy: 0.215
local terms energy: -125.210976
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -21.058
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -31.645
Dist. restrs. and SS energy: 7.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -547.688519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.688519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.007242 (E_RNA)
where:
Base-Base interactions energy: -393.053
where: short stacking energy: -151.621
Base-Backbone interact. energy: -0.208
local terms energy: -154.746058
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -47.507
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -557.750379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.750379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.259544 (E_RNA)
where:
Base-Base interactions energy: -400.273
where: short stacking energy: -145.985
Base-Backbone interact. energy: -1.630
local terms energy: -157.356551
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -42.917
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -542.689313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.689313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.997813 (E_RNA)
where:
Base-Base interactions energy: -394.531
where: short stacking energy: -152.514
Base-Backbone interact. energy: -0.002
local terms energy: -148.464178
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -47.708
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: 9
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -530.976126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.976126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.905603 (E_RNA)
where:
Base-Base interactions energy: -384.899
where: short stacking energy: -148.967
Base-Backbone interact. energy: -0.013
local terms energy: -146.993764
where:
bonds (distance) C4'-P energy: -19.896
bonds (distance) P-C4' energy: -31.341
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -44.783
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -521.060776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.060776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.386564 (E_RNA)
where:
Base-Base interactions energy: -367.175
where: short stacking energy: -141.290
Base-Backbone interact. energy: -0.427
local terms energy: -153.784823
where:
bonds (distance) C4'-P energy: -31.653
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -45.751
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: 5
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -510.641573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.641573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.952594 (E_RNA)
where:
Base-Base interactions energy: -357.569
where: short stacking energy: -138.595
Base-Backbone interact. energy: -0.002
local terms energy: -153.381345
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -28.611
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -43.766
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: 7
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -487.546965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.546965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.738449 (E_RNA)
where:
Base-Base interactions energy: -366.011
where: short stacking energy: -135.368
Base-Backbone interact. energy: -0.339
local terms energy: -123.376003
where:
bonds (distance) C4'-P energy: -16.564
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -16.201
tors. eta vs tors. theta energy: -38.971
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -498.204162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.204162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.575764 (E_RNA)
where:
Base-Base interactions energy: -359.042
where: short stacking energy: -133.627
Base-Backbone interact. energy: -0.010
local terms energy: -139.523342
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -41.861
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -491.602790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.602790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.997715 (E_RNA)
where:
Base-Base interactions energy: -354.149
where: short stacking energy: -135.531
Base-Backbone interact. energy: -0.604
local terms energy: -137.245004
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -24.112
flat angles C4'-P-C4' energy: -26.649
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -43.502
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -429.553493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.553493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.946060 (E_RNA)
where:
Base-Base interactions energy: -301.292
where: short stacking energy: -118.016
Base-Backbone interact. energy: -1.182
local terms energy: -131.472325
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -35.165
Dist. restrs. and SS energy: 4.393 (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: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -577.938394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.938394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.534208 (E_RNA)
where:
Base-Base interactions energy: -411.708
where: short stacking energy: -148.836
Base-Backbone interact. energy: -3.225
local terms energy: -163.600743
where:
bonds (distance) C4'-P energy: -32.110
bonds (distance) P-C4' energy: -31.473
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -43.182
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -548.936157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.936157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.152560 (E_RNA)
where:
Base-Base interactions energy: -382.122
where: short stacking energy: -145.414
Base-Backbone interact. energy: -0.196
local terms energy: -166.834349
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -26.691
tors. eta vs tors. theta energy: -45.695
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: 9
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -530.719443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.719443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.145404 (E_RNA)
where:
Base-Base interactions energy: -387.049
where: short stacking energy: -150.920
Base-Backbone interact. energy: -0.016
local terms energy: -144.080474
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -44.838
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -518.952457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.952457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.977263 (E_RNA)
where:
Base-Base interactions energy: -373.552
where: short stacking energy: -139.388
Base-Backbone interact. energy: -0.060
local terms energy: -145.365984
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -43.449
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: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -531.595141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.595141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.340907 (E_RNA)
where:
Base-Base interactions energy: -381.775
where: short stacking energy: -148.784
Base-Backbone interact. energy: -0.001
local terms energy: -150.565304
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -523.927976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.927976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.451184 (E_RNA)
where:
Base-Base interactions energy: -377.028
where: short stacking energy: -145.648
Base-Backbone interact. energy: -0.002
local terms energy: -147.421322
where:
bonds (distance) C4'-P energy: -25.310
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -43.851
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: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -503.631206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.631206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.950764 (E_RNA)
where:
Base-Base interactions energy: -365.980
where: short stacking energy: -138.283
Base-Backbone interact. energy: -0.003
local terms energy: -139.904976
where:
bonds (distance) C4'-P energy: -17.408
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -511.845640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.845640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.394308 (E_RNA)
where:
Base-Base interactions energy: -373.165
where: short stacking energy: -135.857
Base-Backbone interact. energy: -0.078
local terms energy: -142.153049
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -29.230
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -45.200
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -488.941936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.941936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.448005 (E_RNA)
where:
Base-Base interactions energy: -363.233
where: short stacking energy: -139.029
Base-Backbone interact. energy: -0.027
local terms energy: -126.187696
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -23.172
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -41.026
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -410.808255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.808255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.908518 (E_RNA)
where:
Base-Base interactions energy: -300.379
where: short stacking energy: -106.257
Base-Backbone interact. energy: 0.210
local terms energy: -114.739366
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -29.235
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -567.574553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.574553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.556003 (E_RNA)
where:
Base-Base interactions energy: -413.957
where: short stacking energy: -143.822
Base-Backbone interact. energy: -1.604
local terms energy: -152.994884
where:
bonds (distance) C4'-P energy: -29.950
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -42.994
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -543.269573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.269573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.277867 (E_RNA)
where:
Base-Base interactions energy: -385.502
where: short stacking energy: -146.649
Base-Backbone interact. energy: -0.006
local terms energy: -158.769274
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -46.611
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: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -536.803864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.803864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.855515 (E_RNA)
where:
Base-Base interactions energy: -385.536
where: short stacking energy: -144.763
Base-Backbone interact. energy: -0.003
local terms energy: -152.316157
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -43.848
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -529.907369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.907369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.384679 (E_RNA)
where:
Base-Base interactions energy: -382.096
where: short stacking energy: -150.312
Base-Backbone interact. energy: -0.039
local terms energy: -148.249613
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -27.059
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -44.899
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: 4
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -537.411660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.411660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.892137 (E_RNA)
where:
Base-Base interactions energy: -385.766
where: short stacking energy: -143.015
Base-Backbone interact. energy: -0.000
local terms energy: -152.125769
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -24.117
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -523.633805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.633805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.945995 (E_RNA)
where:
Base-Base interactions energy: -384.680
where: short stacking energy: -146.921
Base-Backbone interact. energy: -0.162
local terms energy: -139.370638
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -24.430
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -530.674982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.674982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.817957 (E_RNA)
where:
Base-Base interactions energy: -374.826
where: short stacking energy: -142.312
Base-Backbone interact. energy: -0.043
local terms energy: -155.949631
where:
bonds (distance) C4'-P energy: -18.273
bonds (distance) P-C4' energy: -32.818
flat angles C4'-P-C4' energy: -34.955
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -507.485436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.485436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.073127 (E_RNA)
where:
Base-Base interactions energy: -368.830
where: short stacking energy: -146.928
Base-Backbone interact. energy: 0.241
local terms energy: -142.145727
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -29.306
flat angles P-C4'-P energy: -19.216
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -474.931536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.931536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.630929 (E_RNA)
where:
Base-Base interactions energy: -359.173
where: short stacking energy: -132.527
Base-Backbone interact. energy: -0.052
local terms energy: -116.406613
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -25.390
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -41.799
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: 10, replica: 6
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -420.522038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.522038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.731797 (E_RNA)
where:
Base-Base interactions energy: -308.923
where: short stacking energy: -113.266
Base-Backbone interact. energy: -0.911
local terms energy: -111.897525
where:
bonds (distance) C4'-P energy: -20.785
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -3.331
tors. eta vs tors. theta energy: -32.201
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: 8
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -554.299811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.339657 (E_RNA)
where:
Base-Base interactions energy: -408.234
where: short stacking energy: -149.946
Base-Backbone interact. energy: 0.550
local terms energy: -147.655392
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -33.733
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -42.873
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: 2, replica: 9
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -552.139266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.139266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.700666 (E_RNA)
where:
Base-Base interactions energy: -395.219
where: short stacking energy: -152.364
Base-Backbone interact. energy: -0.032
local terms energy: -157.449255
where:
bonds (distance) C4'-P energy: -30.073
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -47.254
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: 3, replica: 3
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -544.601186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.601186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.996134 (E_RNA)
where:
Base-Base interactions energy: -391.446
where: short stacking energy: -151.903
Base-Backbone interact. energy: -0.213
local terms energy: -153.337030
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -49.363
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: 5
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -531.047051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.047051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.215808 (E_RNA)
where:
Base-Base interactions energy: -393.508
where: short stacking energy: -151.451
Base-Backbone interact. energy: -0.006
local terms energy: -137.702232
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -28.636
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -41.888
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -530.517539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.517539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.625788 (E_RNA)
where:
Base-Base interactions energy: -388.111
where: short stacking energy: -147.721
Base-Backbone interact. energy: -0.004
local terms energy: -143.510189
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -16.209
tors. eta vs tors. theta energy: -50.445
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -530.415127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.415127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.722172 (E_RNA)
where:
Base-Base interactions energy: -383.247
where: short stacking energy: -147.717
Base-Backbone interact. energy: -0.142
local terms energy: -147.332281
where:
bonds (distance) C4'-P energy: -15.743
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -518.273401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.273401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.422563 (E_RNA)
where:
Base-Base interactions energy: -368.556
where: short stacking energy: -141.269
Base-Backbone interact. energy: -0.903
local terms energy: -148.994169
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -46.774
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -493.175510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.175510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.155808 (E_RNA)
where:
Base-Base interactions energy: -365.120
where: short stacking energy: -140.294
Base-Backbone interact. energy: -0.827
local terms energy: -129.132662
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -423.544292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.544292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.543467 (E_RNA)
where:
Base-Base interactions energy: -305.702
where: short stacking energy: -113.031
Base-Backbone interact. energy: -0.406
local terms energy: -119.435453
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -30.781
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -470.406927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.406927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.872373 (E_RNA)
where:
Base-Base interactions energy: -335.399
where: short stacking energy: -125.734
Base-Backbone interact. energy: -0.427
local terms energy: -135.046488
where:
bonds (distance) C4'-P energy: -19.055
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -26.195
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -39.306
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -565.213115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.213115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.684931 (E_RNA)
where:
Base-Base interactions energy: -414.156
where: short stacking energy: -142.819
Base-Backbone interact. energy: -0.765
local terms energy: -150.764627
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -42.975
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -547.329317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.329317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.612472 (E_RNA)
where:
Base-Base interactions energy: -386.688
where: short stacking energy: -151.037
Base-Backbone interact. energy: -0.005
local terms energy: -160.920171
where:
bonds (distance) C4'-P energy: -25.244
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -46.085
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: 3
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -540.714450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.714450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.002937 (E_RNA)
where:
Base-Base interactions energy: -392.511
where: short stacking energy: -151.988
Base-Backbone interact. energy: -0.165
local terms energy: -148.326680
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -26.784
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -552.695980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.695980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.975076 (E_RNA)
where:
Base-Base interactions energy: -393.999
where: short stacking energy: -152.769
Base-Backbone interact. energy: -0.012
local terms energy: -158.964576
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -46.841
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -526.693379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.807170 (E_RNA)
where:
Base-Base interactions energy: -373.960
where: short stacking energy: -144.471
Base-Backbone interact. energy: -0.009
local terms energy: -152.838959
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -43.493
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -531.049466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.049466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.332421 (E_RNA)
where:
Base-Base interactions energy: -383.629
where: short stacking energy: -153.385
Base-Backbone interact. energy: -0.015
local terms energy: -147.688620
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -22.619
flat angles C4'-P-C4' energy: -33.389
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -46.486
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: 10
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -517.097726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.097726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.244698 (E_RNA)
where:
Base-Base interactions energy: -375.882
where: short stacking energy: -141.773
Base-Backbone interact. energy: -0.002
local terms energy: -141.360209
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -21.904
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -45.439
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -500.078253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.078253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.360431 (E_RNA)
where:
Base-Base interactions energy: -364.648
where: short stacking energy: -132.439
Base-Backbone interact. energy: -0.929
local terms energy: -134.783388
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -28.175
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -39.556
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -435.900889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.900889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.106762 (E_RNA)
where:
Base-Base interactions energy: -315.790
where: short stacking energy: -122.150
Base-Backbone interact. energy: -0.027
local terms energy: -122.289204
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -13.561
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -31.377
Dist. restrs. and SS energy: 2.206 (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: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -488.262668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.262668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.350591 (E_RNA)
where:
Base-Base interactions energy: -355.968
where: short stacking energy: -136.652
Base-Backbone interact. energy: -0.002
local terms energy: -133.380394
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -27.258
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -42.203
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: 1, replica: 8
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -568.813263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.813263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.208454 (E_RNA)
where:
Base-Base interactions energy: -408.312
where: short stacking energy: -145.310
Base-Backbone interact. energy: -1.883
local terms energy: -159.013925
where:
bonds (distance) C4'-P energy: -30.742
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -42.333
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: 2, replica: 9
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -552.397081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.397081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.825538 (E_RNA)
where:
Base-Base interactions energy: -392.817
where: short stacking energy: -148.065
Base-Backbone interact. energy: -0.240
local terms energy: -159.997632
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -49.761
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -556.225758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.225758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.547041 (E_RNA)
where:
Base-Base interactions energy: -397.543
where: short stacking energy: -158.886
Base-Backbone interact. energy: -0.004
local terms energy: -158.999377
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -26.553
tors. eta vs tors. theta energy: -48.255
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: 3
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -536.044620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.749492 (E_RNA)
where:
Base-Base interactions energy: -380.589
where: short stacking energy: -148.277
Base-Backbone interact. energy: -0.317
local terms energy: -155.843703
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -47.320
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -537.006310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.006310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.792810 (E_RNA)
where:
Base-Base interactions energy: -388.094
where: short stacking energy: -150.378
Base-Backbone interact. energy: -0.004
local terms energy: -149.695608
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -48.959
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: 6, replica: 5
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -528.475601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.475601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.770072 (E_RNA)
where:
Base-Base interactions energy: -377.557
where: short stacking energy: -149.396
Base-Backbone interact. energy: -0.000
local terms energy: -151.212464
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -503.526038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.338313 (E_RNA)
where:
Base-Base interactions energy: -358.612
where: short stacking energy: -140.518
Base-Backbone interact. energy: -0.005
local terms energy: -145.720963
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -18.533
tors. eta vs tors. theta energy: -44.367
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: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -507.353843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.353843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.928091 (E_RNA)
where:
Base-Base interactions energy: -358.891
where: short stacking energy: -136.621
Base-Backbone interact. energy: -0.284
local terms energy: -148.753883
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -27.210
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -45.748
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -505.731660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.731660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.057912 (E_RNA)
where:
Base-Base interactions energy: -365.539
where: short stacking energy: -142.299
Base-Backbone interact. energy: -0.041
local terms energy: -140.477721
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -44.547
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -427.180290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.180290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.351424 (E_RNA)
where:
Base-Base interactions energy: -312.211
where: short stacking energy: -110.869
Base-Backbone interact. energy: 0.011
local terms energy: -117.152093
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -26.563
flat angles P-C4'-P energy: -11.208
tors. eta vs tors. theta energy: -28.452
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -567.543968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.547461 (E_RNA)
where:
Base-Base interactions energy: -413.726
where: short stacking energy: -143.868
Base-Backbone interact. energy: -2.808
local terms energy: -152.013434
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -43.453
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: 2, replica: 9
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -554.918012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.918012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.202771 (E_RNA)
where:
Base-Base interactions energy: -395.696
where: short stacking energy: -155.473
Base-Backbone interact. energy: -0.007
local terms energy: -159.499609
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -47.695
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -544.390662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.390662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.846417 (E_RNA)
where:
Base-Base interactions energy: -387.655
where: short stacking energy: -148.364
Base-Backbone interact. energy: -0.001
local terms energy: -157.190173
where:
bonds (distance) C4'-P energy: -31.708
bonds (distance) P-C4' energy: -32.744
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -45.414
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: 4, replica: 2
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -531.383581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.383581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.544759 (E_RNA)
where:
Base-Base interactions energy: -378.480
where: short stacking energy: -146.411
Base-Backbone interact. energy: 0.794
local terms energy: -153.858221
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -48.823
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: 3
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -529.628750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.628750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.114456 (E_RNA)
where:
Base-Base interactions energy: -376.430
where: short stacking energy: -150.826
Base-Backbone interact. energy: -0.001
local terms energy: -153.684261
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -48.428
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: 81
Temperature: 1.150000
Total energy: -518.919409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.919409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.022666 (E_RNA)
where:
Base-Base interactions energy: -367.578
where: short stacking energy: -139.865
Base-Backbone interact. energy: -0.063
local terms energy: -151.381376
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -44.707
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -515.519024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.186968 (E_RNA)
where:
Base-Base interactions energy: -369.551
where: short stacking energy: -141.645
Base-Backbone interact. energy: -0.493
local terms energy: -147.275195
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -43.700
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -483.704134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.704134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.318518 (E_RNA)
where:
Base-Base interactions energy: -340.292
where: short stacking energy: -129.321
Base-Backbone interact. energy: 0.918
local terms energy: -145.877864
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -25.784
flat angles C4'-P-C4' energy: -29.230
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -41.362
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -493.602571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.602571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.100738 (E_RNA)
where:
Base-Base interactions energy: -356.996
where: short stacking energy: -131.174
Base-Backbone interact. energy: 1.710
local terms energy: -138.814328
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -39.683
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: 10, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -413.984803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.637101 (E_RNA)
where:
Base-Base interactions energy: -284.492
where: short stacking energy: -90.883
Base-Backbone interact. energy: -0.067
local terms energy: -132.077917
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -35.710
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -564.055884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.055884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.776140 (E_RNA)
where:
Base-Base interactions energy: -415.740
where: short stacking energy: -145.307
Base-Backbone interact. energy: 0.240
local terms energy: -149.276896
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -42.545
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: 2, replica: 9
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -551.678750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.678750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.037419 (E_RNA)
where:
Base-Base interactions energy: -392.945
where: short stacking energy: -156.334
Base-Backbone interact. energy: -0.001
local terms energy: -159.151964
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -47.244
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -548.896249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.896249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.062889 (E_RNA)
where:
Base-Base interactions energy: -390.665
where: short stacking energy: -148.779
Base-Backbone interact. energy: -0.267
local terms energy: -158.131230
where:
bonds (distance) C4'-P energy: -30.519
bonds (distance) P-C4' energy: -30.563
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -48.800
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: 2
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -532.854525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.854525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.183420 (E_RNA)
where:
Base-Base interactions energy: -383.030
where: short stacking energy: -147.882
Base-Backbone interact. energy: -0.065
local terms energy: -150.087910
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -47.242
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: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -516.484749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.484749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.107549 (E_RNA)
where:
Base-Base interactions energy: -368.656
where: short stacking energy: -141.848
Base-Backbone interact. energy: -0.079
local terms energy: -148.372939
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -21.909
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -511.722307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.755009 (E_RNA)
where:
Base-Base interactions energy: -366.545
where: short stacking energy: -135.540
Base-Backbone interact. energy: -0.245
local terms energy: -145.964928
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 1.033 (S_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: 82
Temperature: 1.200000
Total energy: -511.537820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.537820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.257771 (E_RNA)
where:
Base-Base interactions energy: -366.051
where: short stacking energy: -143.037
Base-Backbone interact. energy: -0.241
local terms energy: -145.966522
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -21.169
flat angles C4'-P-C4' energy: -35.691
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -43.899
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -499.902019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.902019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.013871 (E_RNA)
where:
Base-Base interactions energy: -367.446
where: short stacking energy: -137.289
Base-Backbone interact. energy: -0.154
local terms energy: -132.413251
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -42.240
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -487.046516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.046516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.583227 (E_RNA)
where:
Base-Base interactions energy: -353.001
where: short stacking energy: -125.871
Base-Backbone interact. energy: -0.103
local terms energy: -134.479051
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -20.674
flat angles C4'-P-C4' energy: -26.564
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -45.270
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: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -406.541383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.541383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.430913 (E_RNA)
where:
Base-Base interactions energy: -295.288
where: short stacking energy: -107.472
Base-Backbone interact. energy: -0.553
local terms energy: -112.590595
where:
bonds (distance) C4'-P energy: -20.095
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -22.436
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -32.445
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -572.132924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.132924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.064123 (E_RNA)
where:
Base-Base interactions energy: -413.896
where: short stacking energy: -145.234
Base-Backbone interact. energy: -2.528
local terms energy: -156.640545
where:
bonds (distance) C4'-P energy: -20.820
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -35.560
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -44.209
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -556.151878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.151878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.449883 (E_RNA)
where:
Base-Base interactions energy: -394.781
where: short stacking energy: -154.679
Base-Backbone interact. energy: -0.015
local terms energy: -162.797532
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -51.978
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -535.453554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.453554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.792311 (E_RNA)
where:
Base-Base interactions energy: -393.228
where: short stacking energy: -152.578
Base-Backbone interact. energy: -0.273
local terms energy: -142.291172
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -21.076
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -44.851
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: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -538.328133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.328133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.789896 (E_RNA)
where:
Base-Base interactions energy: -379.329
where: short stacking energy: -150.098
Base-Backbone interact. energy: -0.003
local terms energy: -159.458367
where:
bonds (distance) C4'-P energy: -33.065
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -28.440
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -46.717
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -528.755374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.755374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.222816 (E_RNA)
where:
Base-Base interactions energy: -380.707
where: short stacking energy: -148.870
Base-Backbone interact. energy: -0.577
local terms energy: -147.938925
where:
bonds (distance) C4'-P energy: -26.581
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -45.008
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -517.245892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.245892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.564917 (E_RNA)
where:
Base-Base interactions energy: -375.575
where: short stacking energy: -145.044
Base-Backbone interact. energy: -0.030
local terms energy: -141.959682
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -24.953
flat angles C4'-P-C4' energy: -27.549
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -512.731484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.731484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.010065 (E_RNA)
where:
Base-Base interactions energy: -372.638
where: short stacking energy: -147.442
Base-Backbone interact. energy: -0.014
local terms energy: -140.358154
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -46.052
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: 1
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -492.897605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.276970 (E_RNA)
where:
Base-Base interactions energy: -369.093
where: short stacking energy: -147.073
Base-Backbone interact. energy: -0.007
local terms energy: -124.176647
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -15.495
flat angles C4'-P-C4' energy: -26.217
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -43.349
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: 9, replica: 7
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -475.558914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.558914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.809157 (E_RNA)
where:
Base-Base interactions energy: -351.187
where: short stacking energy: -125.323
Base-Backbone interact. energy: -0.110
local terms energy: -124.512501
where:
bonds (distance) C4'-P energy: -17.856
bonds (distance) P-C4' energy: -22.396
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -41.099
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: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -421.656724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.656724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.116362 (E_RNA)
where:
Base-Base interactions energy: -299.968
where: short stacking energy: -117.451
Base-Backbone interact. energy: 2.187
local terms energy: -125.335342
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -33.120
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: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -564.833638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.833638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.306025 (E_RNA)
where:
Base-Base interactions energy: -411.827
where: short stacking energy: -145.278
Base-Backbone interact. energy: -2.480
local terms energy: -151.998470
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -30.102
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -42.587
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -553.505469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.505469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.961186 (E_RNA)
where:
Base-Base interactions energy: -397.482
where: short stacking energy: -151.647
Base-Backbone interact. energy: -0.041
local terms energy: -156.783936
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -34.152
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -47.468
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -550.131358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.131358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.573814 (E_RNA)
where:
Base-Base interactions energy: -379.879
where: short stacking energy: -153.093
Base-Backbone interact. energy: -0.002
local terms energy: -170.692648
where:
bonds (distance) C4'-P energy: -27.633
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -49.498
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -532.989803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.989803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.391749 (E_RNA)
where:
Base-Base interactions energy: -378.262
where: short stacking energy: -144.831
Base-Backbone interact. energy: -0.023
local terms energy: -155.106549
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -33.141
flat angles P-C4'-P energy: -26.405
tors. eta vs tors. theta energy: -44.389
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -534.985459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.362898 (E_RNA)
where:
Base-Base interactions energy: -386.164
where: short stacking energy: -148.924
Base-Backbone interact. energy: -0.001
local terms energy: -149.197977
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -47.448
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: 5
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -514.363119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.363119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.819018 (E_RNA)
where:
Base-Base interactions energy: -383.189
where: short stacking energy: -146.536
Base-Backbone interact. energy: -0.080
local terms energy: -131.550469
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -15.641
flat angles C4'-P-C4' energy: -25.915
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -46.539
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -501.191866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.191866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.715316 (E_RNA)
where:
Base-Base interactions energy: -361.751
where: short stacking energy: -141.686
Base-Backbone interact. energy: -0.034
local terms energy: -139.931281
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -15.666
tors. eta vs tors. theta energy: -47.289
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -505.020263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.786746 (E_RNA)
where:
Base-Base interactions energy: -367.308
where: short stacking energy: -143.069
Base-Backbone interact. energy: -0.311
local terms energy: -138.167783
where:
bonds (distance) C4'-P energy: -17.712
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -27.760
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -466.649981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.205680 (E_RNA)
where:
Base-Base interactions energy: -342.057
where: short stacking energy: -126.743
Base-Backbone interact. energy: -0.261
local terms energy: -124.887664
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -26.047
flat angles P-C4'-P energy: -14.917
tors. eta vs tors. theta energy: -40.119
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -421.743452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.743452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.903403 (E_RNA)
where:
Base-Base interactions energy: -299.883
where: short stacking energy: -105.192
Base-Backbone interact. energy: 1.686
local terms energy: -125.705963
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -24.493
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -31.885
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -574.779092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.779092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.911909 (E_RNA)
where:
Base-Base interactions energy: -419.226
where: short stacking energy: -151.498
Base-Backbone interact. energy: -0.784
local terms energy: -155.902288
where:
bonds (distance) C4'-P energy: -32.061
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -40.610
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: 2, replica: 2
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -561.167843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.167843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.584739 (E_RNA)
where:
Base-Base interactions energy: -402.375
where: short stacking energy: -158.879
Base-Backbone interact. energy: -0.007
local terms energy: -159.202667
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -34.533
flat angles P-C4'-P energy: -24.839
tors. eta vs tors. theta energy: -50.625
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -545.688810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.688810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.097064 (E_RNA)
where:
Base-Base interactions energy: -392.601
where: short stacking energy: -155.554
Base-Backbone interact. energy: -0.001
local terms energy: -155.462064
where:
bonds (distance) C4'-P energy: -32.904
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -47.668
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -527.943880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.943880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.017190 (E_RNA)
where:
Base-Base interactions energy: -369.734
where: short stacking energy: -143.719
Base-Backbone interact. energy: -0.306
local terms energy: -158.977180
where:
bonds (distance) C4'-P energy: -25.745
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -30.011
flat angles P-C4'-P energy: -25.177
tors. eta vs tors. theta energy: -45.409
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -537.154222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.154222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.252639 (E_RNA)
where:
Base-Base interactions energy: -389.880
where: short stacking energy: -153.307
Base-Backbone interact. energy: -0.001
local terms energy: -147.371710
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -46.810
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: 6, replica: 1
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -525.525722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.525722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.667645 (E_RNA)
where:
Base-Base interactions energy: -368.555
where: short stacking energy: -136.338
Base-Backbone interact. energy: -0.320
local terms energy: -156.791845
where:
bonds (distance) C4'-P energy: -28.084
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -19.840
tors. eta vs tors. theta energy: -46.898
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: 5
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -509.627044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.203101 (E_RNA)
where:
Base-Base interactions energy: -360.359
where: short stacking energy: -139.081
Base-Backbone interact. energy: -0.111
local terms energy: -149.733132
where:
bonds (distance) C4'-P energy: -21.563
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -44.839
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: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -506.948883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.948883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.198636 (E_RNA)
where:
Base-Base interactions energy: -362.471
where: short stacking energy: -136.577
Base-Backbone interact. energy: -0.005
local terms energy: -144.722807
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -45.022
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: 9, replica: 7
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -489.451195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.451195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.650527 (E_RNA)
where:
Base-Base interactions energy: -352.352
where: short stacking energy: -132.157
Base-Backbone interact. energy: -0.037
local terms energy: -137.261138
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -409.512396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.512396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.949576 (E_RNA)
where:
Base-Base interactions energy: -318.286
where: short stacking energy: -111.280
Base-Backbone interact. energy: 6.761
local terms energy: -98.424689
where:
bonds (distance) C4'-P energy: -18.873
bonds (distance) P-C4' energy: -16.332
flat angles C4'-P-C4' energy: -20.095
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -29.202
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: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -561.900847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.900847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.129699 (E_RNA)
where:
Base-Base interactions energy: -406.868
where: short stacking energy: -162.577
Base-Backbone interact. energy: -0.003
local terms energy: -155.257797
where:
bonds (distance) C4'-P energy: -19.397
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -34.228
flat angles P-C4'-P energy: -26.186
tors. eta vs tors. theta energy: -48.195
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: 8
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -556.831605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.831605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.814016 (E_RNA)
where:
Base-Base interactions energy: -408.804
where: short stacking energy: -148.633
Base-Backbone interact. energy: -2.703
local terms energy: -146.307119
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -19.229
tors. eta vs tors. theta energy: -43.448
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: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -538.786668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.786668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.019100 (E_RNA)
where:
Base-Base interactions energy: -386.625
where: short stacking energy: -144.551
Base-Backbone interact. energy: -0.017
local terms energy: -152.377453
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -42.858
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -531.838517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.838517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.330795 (E_RNA)
where:
Base-Base interactions energy: -380.482
where: short stacking energy: -152.243
Base-Backbone interact. energy: -0.001
local terms energy: -151.847302
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -44.336
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: 5, replica: 1
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -530.594563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.594563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.076899 (E_RNA)
where:
Base-Base interactions energy: -384.643
where: short stacking energy: -144.605
Base-Backbone interact. energy: -0.163
local terms energy: -148.123965
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -49.371
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -523.068591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.068591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.680414 (E_RNA)
where:
Base-Base interactions energy: -374.460
where: short stacking energy: -149.018
Base-Backbone interact. energy: -0.106
local terms energy: -149.115097
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -26.396
tors. eta vs tors. theta energy: -47.130
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: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -509.278274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.278274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.825302 (E_RNA)
where:
Base-Base interactions energy: -366.344
where: short stacking energy: -142.901
Base-Backbone interact. energy: -0.213
local terms energy: -143.268144
where:
bonds (distance) C4'-P energy: -18.633
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -45.197
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -511.232922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.232922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.676959 (E_RNA)
where:
Base-Base interactions energy: -365.225
where: short stacking energy: -147.213
Base-Backbone interact. energy: 0.108
local terms energy: -146.560317
where:
bonds (distance) C4'-P energy: -33.201
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -43.879
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: 7
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -485.814196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.814196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.240195 (E_RNA)
where:
Base-Base interactions energy: -357.682
where: short stacking energy: -142.194
Base-Backbone interact. energy: -0.007
local terms energy: -128.762899
where:
bonds (distance) C4'-P energy: -15.840
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -43.031
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -421.412845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.412845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.913671 (E_RNA)
where:
Base-Base interactions energy: -299.645
where: short stacking energy: -107.403
Base-Backbone interact. energy: -0.340
local terms energy: -126.929014
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -15.805
tors. eta vs tors. theta energy: -33.343
Dist. restrs. and SS energy: 5.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -563.838755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.838755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.945389 (E_RNA)
where:
Base-Base interactions energy: -400.876
where: short stacking energy: -154.795
Base-Backbone interact. energy: -0.003
local terms energy: -163.066523
where:
bonds (distance) C4'-P energy: -30.436
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -548.652928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.652928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.849683 (E_RNA)
where:
Base-Base interactions energy: -394.656
where: short stacking energy: -152.928
Base-Backbone interact. energy: 0.067
local terms energy: -154.260782
where:
bonds (distance) C4'-P energy: -25.786
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -553.942098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.942098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.503486 (E_RNA)
where:
Base-Base interactions energy: -407.008
where: short stacking energy: -141.079
Base-Backbone interact. energy: -1.518
local terms energy: -145.977844
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -43.132
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: 4, replica: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -531.671857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.671857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.752233 (E_RNA)
where:
Base-Base interactions energy: -372.637
where: short stacking energy: -140.486
Base-Backbone interact. energy: -0.002
local terms energy: -159.204018
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -49.494
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -524.354999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.354999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.236038 (E_RNA)
where:
Base-Base interactions energy: -379.551
where: short stacking energy: -141.582
Base-Backbone interact. energy: -0.118
local terms energy: -146.566262
where:
bonds (distance) C4'-P energy: -22.033
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -48.563
Dist. restrs. and SS energy: 1.881 (S_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: 87
Temperature: 1.150000
Total energy: -515.662460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.662460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.122039 (E_RNA)
where:
Base-Base interactions energy: -374.119
where: short stacking energy: -150.697
Base-Backbone interact. energy: -0.045
local terms energy: -141.957834
where:
bonds (distance) C4'-P energy: -18.916
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -46.707
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -520.783914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.783914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.130870 (E_RNA)
where:
Base-Base interactions energy: -377.634
where: short stacking energy: -153.454
Base-Backbone interact. energy: -0.013
local terms energy: -145.246405
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -47.994
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -503.836313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.051981 (E_RNA)
where:
Base-Base interactions energy: -363.780
where: short stacking energy: -137.580
Base-Backbone interact. energy: -0.068
local terms energy: -140.469411
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -12.966
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -501.650153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.650153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.769128 (E_RNA)
where:
Base-Base interactions energy: -368.577
where: short stacking energy: -134.705
Base-Backbone interact. energy: -0.112
local terms energy: -133.080842
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -416.998804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.479552 (E_RNA)
where:
Base-Base interactions energy: -304.138
where: short stacking energy: -110.787
Base-Backbone interact. energy: -0.489
local terms energy: -114.853039
where:
bonds (distance) C4'-P energy: -17.899
bonds (distance) P-C4' energy: -21.918
flat angles C4'-P-C4' energy: -22.917
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -31.246
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -556.778026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.832530 (E_RNA)
where:
Base-Base interactions energy: -399.952
where: short stacking energy: -160.485
Base-Backbone interact. energy: -0.004
local terms energy: -156.876444
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -551.912404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.912404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.254365 (E_RNA)
where:
Base-Base interactions energy: -388.780
where: short stacking energy: -150.847
Base-Backbone interact. energy: -0.048
local terms energy: -163.426779
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -34.128
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -46.028
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: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -549.336247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.295425 (E_RNA)
where:
Base-Base interactions energy: -395.821
where: short stacking energy: -137.836
Base-Backbone interact. energy: -0.803
local terms energy: -153.671186
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -29.948
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -40.607
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -537.529222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.529222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.819912 (E_RNA)
where:
Base-Base interactions energy: -386.571
where: short stacking energy: -156.198
Base-Backbone interact. energy: -0.002
local terms energy: -151.938051
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -46.960
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -522.287406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.287406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.949271 (E_RNA)
where:
Base-Base interactions energy: -377.197
where: short stacking energy: -148.615
Base-Backbone interact. energy: -0.000
local terms energy: -145.751749
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -18.510
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -48.131
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: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -517.195779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.195779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.530434 (E_RNA)
where:
Base-Base interactions energy: -368.967
where: short stacking energy: -140.321
Base-Backbone interact. energy: -0.004
local terms energy: -148.559029
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -45.738
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -518.993569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.349774 (E_RNA)
where:
Base-Base interactions energy: -377.058
where: short stacking energy: -146.758
Base-Backbone interact. energy: -0.004
local terms energy: -142.287845
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -21.863
flat angles C4'-P-C4' energy: -26.418
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -45.144
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -509.546640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.546640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.939809 (E_RNA)
where:
Base-Base interactions energy: -365.735
where: short stacking energy: -137.737
Base-Backbone interact. energy: -0.304
local terms energy: -144.072323
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -41.057
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -490.678031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.678031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.053041 (E_RNA)
where:
Base-Base interactions energy: -352.889
where: short stacking energy: -131.894
Base-Backbone interact. energy: -0.185
local terms energy: -137.993856
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -39.819
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -426.174249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.174249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.520732 (E_RNA)
where:
Base-Base interactions energy: -293.497
where: short stacking energy: -109.310
Base-Backbone interact. energy: -0.064
local terms energy: -134.960158
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -23.471
tors. eta vs tors. theta energy: -33.463
Dist. restrs. and SS energy: 2.346 (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: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -556.615594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.615594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.003062 (E_RNA)
where:
Base-Base interactions energy: -399.841
where: short stacking energy: -160.184
Base-Backbone interact. energy: -0.001
local terms energy: -157.161531
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -24.776
tors. eta vs tors. theta energy: -47.831
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: 8
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -550.755621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.755621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.101501 (E_RNA)
where:
Base-Base interactions energy: -404.822
where: short stacking energy: -150.074
Base-Backbone interact. energy: -1.340
local terms energy: -144.939283
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -44.123
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -547.786567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.786567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.981882 (E_RNA)
where:
Base-Base interactions energy: -387.550
where: short stacking energy: -151.286
Base-Backbone interact. energy: -0.338
local terms energy: -160.094177
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -51.429
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -543.311861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.311861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.650658 (E_RNA)
where:
Base-Base interactions energy: -385.540
where: short stacking energy: -153.011
Base-Backbone interact. energy: -0.001
local terms energy: -158.109546
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -49.385
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: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -530.098916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.098916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.152947 (E_RNA)
where:
Base-Base interactions energy: -387.306
where: short stacking energy: -148.814
Base-Backbone interact. energy: -0.003
local terms energy: -142.843285
where:
bonds (distance) C4'-P energy: -20.095
bonds (distance) P-C4' energy: -20.454
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -512.630118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.630118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.555220 (E_RNA)
where:
Base-Base interactions energy: -374.655
where: short stacking energy: -143.775
Base-Backbone interact. energy: -0.112
local terms energy: -138.788592
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -26.118
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -488.722125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.722125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.870271 (E_RNA)
where:
Base-Base interactions energy: -355.264
where: short stacking energy: -135.930
Base-Backbone interact. energy: -0.016
local terms energy: -134.591091
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -22.781
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -39.429
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: 8, replica: 7
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -517.673716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.673716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.785211 (E_RNA)
where:
Base-Base interactions energy: -381.603
where: short stacking energy: -144.497
Base-Backbone interact. energy: -0.004
local terms energy: -136.178564
where:
bonds (distance) C4'-P energy: -14.154
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -46.154
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: 10
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -509.646442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.646442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.428389 (E_RNA)
where:
Base-Base interactions energy: -366.920
where: short stacking energy: -138.271
Base-Backbone interact. energy: 2.266
local terms energy: -145.773955
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -49.586
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -422.040597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.040597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.800784 (E_RNA)
where:
Base-Base interactions energy: -294.975
where: short stacking energy: -106.381
Base-Backbone interact. energy: 0.387
local terms energy: -128.213096
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -25.340
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -32.332
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: 8
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -560.522080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.522080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.789607 (E_RNA)
where:
Base-Base interactions energy: -406.538
where: short stacking energy: -136.579
Base-Backbone interact. energy: 0.309
local terms energy: -154.561253
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -42.879
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -547.867297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.867297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.247948 (E_RNA)
where:
Base-Base interactions energy: -389.561
where: short stacking energy: -153.612
Base-Backbone interact. energy: -0.003
local terms energy: -158.683609
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -33.668
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -549.840705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.840705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.298632 (E_RNA)
where:
Base-Base interactions energy: -395.431
where: short stacking energy: -158.044
Base-Backbone interact. energy: -0.041
local terms energy: -155.013555
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -31.591
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -528.335134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.335134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.649611 (E_RNA)
where:
Base-Base interactions energy: -375.264
where: short stacking energy: -149.541
Base-Backbone interact. energy: -0.096
local terms energy: -153.290181
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -48.019
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: 9
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -529.544760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.544760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.952761 (E_RNA)
where:
Base-Base interactions energy: -375.378
where: short stacking energy: -141.810
Base-Backbone interact. energy: -0.004
local terms energy: -154.571071
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -47.863
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -512.418133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.418133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.575873 (E_RNA)
where:
Base-Base interactions energy: -370.219
where: short stacking energy: -135.506
Base-Backbone interact. energy: -0.011
local terms energy: -142.346141
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -25.779
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -44.929
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -512.246482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.246482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.503472 (E_RNA)
where:
Base-Base interactions energy: -367.425
where: short stacking energy: -138.688
Base-Backbone interact. energy: 0.504
local terms energy: -146.011017
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -491.740774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.740774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.183854 (E_RNA)
where:
Base-Base interactions energy: -365.089
where: short stacking energy: -138.404
Base-Backbone interact. energy: -0.048
local terms energy: -127.556922
where:
bonds (distance) C4'-P energy: -17.496
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -42.524
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -430.458194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.458194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.801714 (E_RNA)
where:
Base-Base interactions energy: -320.616
where: short stacking energy: -111.224
Base-Backbone interact. energy: -0.365
local terms energy: -110.820281
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -25.107
flat angles P-C4'-P energy: -6.443
tors. eta vs tors. theta energy: -33.551
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -486.605549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.605549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.640228 (E_RNA)
where:
Base-Base interactions energy: -353.077
where: short stacking energy: -131.536
Base-Backbone interact. energy: -0.230
local terms energy: -134.333090
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -19.399
flat angles C4'-P-C4' energy: -25.005
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -45.154
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -558.503741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.503741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.098945 (E_RNA)
where:
Base-Base interactions energy: -399.656
where: short stacking energy: -145.084
Base-Backbone interact. energy: -3.182
local terms energy: -156.260644
where:
bonds (distance) C4'-P energy: -31.000
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -42.673
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -538.525754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.525754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.883199 (E_RNA)
where:
Base-Base interactions energy: -386.846
where: short stacking energy: -153.391
Base-Backbone interact. energy: -0.006
local terms energy: -152.030582
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -25.906
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -47.999
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: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -535.234074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.562063 (E_RNA)
where:
Base-Base interactions energy: -377.497
where: short stacking energy: -144.372
Base-Backbone interact. energy: -0.059
local terms energy: -158.006388
where:
bonds (distance) C4'-P energy: -28.371
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -44.723
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -527.289947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.289947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.598694 (E_RNA)
where:
Base-Base interactions energy: -378.452
where: short stacking energy: -144.891
Base-Backbone interact. energy: -0.036
local terms energy: -150.110672
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -45.266
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -526.260229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.260229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.708803 (E_RNA)
where:
Base-Base interactions energy: -381.757
where: short stacking energy: -147.630
Base-Backbone interact. energy: -0.003
local terms energy: -146.460539
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -49.647
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -511.822831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.822831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.324278 (E_RNA)
where:
Base-Base interactions energy: -365.171
where: short stacking energy: -139.271
Base-Backbone interact. energy: -0.024
local terms energy: -147.129972
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -46.520
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: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -510.437009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.437009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.790271 (E_RNA)
where:
Base-Base interactions energy: -365.006
where: short stacking energy: -139.448
Base-Backbone interact. energy: -0.303
local terms energy: -145.481595
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -24.422
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -44.922
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -509.323301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.323301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.734419 (E_RNA)
where:
Base-Base interactions energy: -366.546
where: short stacking energy: -148.443
Base-Backbone interact. energy: -0.065
local terms energy: -143.122868
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -433.221023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.221023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.141890 (E_RNA)
where:
Base-Base interactions energy: -317.685
where: short stacking energy: -123.740
Base-Backbone interact. energy: -0.071
local terms energy: -116.385317
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -21.381
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -33.701
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: 10, replica: 10
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -490.288184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.288184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.039719 (E_RNA)
where:
Base-Base interactions energy: -349.335
where: short stacking energy: -132.917
Base-Backbone interact. energy: -0.434
local terms energy: -142.023803
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -28.459
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -569.337166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.337166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.473331 (E_RNA)
where:
Base-Base interactions energy: -415.636
where: short stacking energy: -145.241
Base-Backbone interact. energy: -3.119
local terms energy: -150.717792
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -42.144
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: 2
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -559.104371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.104371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.265397 (E_RNA)
where:
Base-Base interactions energy: -401.019
where: short stacking energy: -157.131
Base-Backbone interact. energy: -0.001
local terms energy: -158.245865
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -25.932
tors. eta vs tors. theta energy: -48.484
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: 4
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -540.829493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.829493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.141182 (E_RNA)
where:
Base-Base interactions energy: -383.784
where: short stacking energy: -149.600
Base-Backbone interact. energy: -0.002
local terms energy: -157.355918
where:
bonds (distance) C4'-P energy: -29.151
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -45.522
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -540.584893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.584893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.727996 (E_RNA)
where:
Base-Base interactions energy: -397.866
where: short stacking energy: -159.537
Base-Backbone interact. energy: -0.015
local terms energy: -142.846852
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -14.874
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -50.100
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: 9
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -527.360458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.360458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.578055 (E_RNA)
where:
Base-Base interactions energy: -375.783
where: short stacking energy: -142.548
Base-Backbone interact. energy: -0.159
local terms energy: -152.899580
where:
bonds (distance) C4'-P energy: -18.351
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -44.517
Dist. restrs. and SS energy: 0.218 (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: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -531.043443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.043443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.878934 (E_RNA)
where:
Base-Base interactions energy: -376.802
where: short stacking energy: -150.883
Base-Backbone interact. energy: -0.001
local terms energy: -155.233822
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -24.137
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -47.099
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -506.537204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.537204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.818766 (E_RNA)
where:
Base-Base interactions energy: -366.242
where: short stacking energy: -140.566
Base-Backbone interact. energy: -0.221
local terms energy: -140.437446
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -24.375
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -497.622098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.622098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.158615 (E_RNA)
where:
Base-Base interactions energy: -360.282
where: short stacking energy: -133.738
Base-Backbone interact. energy: -0.116
local terms energy: -138.890312
where:
bonds (distance) C4'-P energy: -21.889
bonds (distance) P-C4' energy: -23.539
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -484.638128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.638128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.808868 (E_RNA)
where:
Base-Base interactions energy: -364.428
where: short stacking energy: -133.629
Base-Backbone interact. energy: -0.643
local terms energy: -123.345567
where:
bonds (distance) C4'-P energy: -21.834
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -17.681
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -44.309
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -436.052401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.052401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.433876 (E_RNA)
where:
Base-Base interactions energy: -319.284
where: short stacking energy: -116.884
Base-Backbone interact. energy: -0.274
local terms energy: -119.875709
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -24.588
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -33.241
Dist. restrs. and SS energy: 3.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -555.367533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.367533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.260153 (E_RNA)
where:
Base-Base interactions energy: -411.441
where: short stacking energy: -142.934
Base-Backbone interact. energy: -2.581
local terms energy: -142.237355
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -44.374
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: 2, replica: 4
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -559.973557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.973557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.098140 (E_RNA)
where:
Base-Base interactions energy: -400.437
where: short stacking energy: -158.911
Base-Backbone interact. energy: -0.090
local terms energy: -159.571414
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -48.791
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -542.978228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.978228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.244823 (E_RNA)
where:
Base-Base interactions energy: -386.149
where: short stacking energy: -148.454
Base-Backbone interact. energy: -0.020
local terms energy: -157.075855
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -45.687
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: 9
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -533.470591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.470591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.605709 (E_RNA)
where:
Base-Base interactions energy: -380.475
where: short stacking energy: -143.074
Base-Backbone interact. energy: -0.007
local terms energy: -153.123156
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -47.929
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: 3
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -523.044508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.044508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.363011 (E_RNA)
where:
Base-Base interactions energy: -384.770
where: short stacking energy: -149.046
Base-Backbone interact. energy: -0.588
local terms energy: -138.004969
where:
bonds (distance) C4'-P energy: -21.657
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -47.847
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: 5
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -517.583958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.583958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.818363 (E_RNA)
where:
Base-Base interactions energy: -377.802
where: short stacking energy: -142.923
Base-Backbone interact. energy: -0.123
local terms energy: -139.892690
where:
bonds (distance) C4'-P energy: -20.314
bonds (distance) P-C4' energy: -20.625
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -46.801
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: 7, replica: 1
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -506.449560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.682582 (E_RNA)
where:
Base-Base interactions energy: -380.151
where: short stacking energy: -148.013
Base-Backbone interact. energy: -0.007
local terms energy: -128.071821
where:
bonds (distance) C4'-P energy: -13.654
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -41.458
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -511.669738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.669738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.288177 (E_RNA)
where:
Base-Base interactions energy: -366.518
where: short stacking energy: -141.876
Base-Backbone interact. energy: 0.119
local terms energy: -145.889193
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -42.650
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -501.710099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.710099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.485748 (E_RNA)
where:
Base-Base interactions energy: -360.856
where: short stacking energy: -136.146
Base-Backbone interact. energy: -0.008
local terms energy: -142.737014
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -24.498
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -43.268
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -399.955909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.955909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.475687 (E_RNA)
where:
Base-Base interactions energy: -303.761
where: short stacking energy: -106.222
Base-Backbone interact. energy: 0.185
local terms energy: -99.899816
where:
bonds (distance) C4'-P energy: -19.767
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -23.403
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -563.415959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.415959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.993281 (E_RNA)
where:
Base-Base interactions energy: -412.907
where: short stacking energy: -144.780
Base-Backbone interact. energy: -1.247
local terms energy: -149.840015
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -34.253
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -43.575
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: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -552.387850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.617028 (E_RNA)
where:
Base-Base interactions energy: -387.669
where: short stacking energy: -149.161
Base-Backbone interact. energy: -0.002
local terms energy: -164.946810
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -28.224
flat angles C4'-P-C4' energy: -36.353
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -48.205
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -535.437128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.437128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.852251 (E_RNA)
where:
Base-Base interactions energy: -378.447
where: short stacking energy: -144.084
Base-Backbone interact. energy: -0.648
local terms energy: -158.342246
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -48.413
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -529.075216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.075216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.536647 (E_RNA)
where:
Base-Base interactions energy: -381.573
where: short stacking energy: -153.468
Base-Backbone interact. energy: -0.008
local terms energy: -147.954915
where:
bonds (distance) C4'-P energy: -27.261
bonds (distance) P-C4' energy: -19.564
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -24.776
tors. eta vs tors. theta energy: -47.297
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -531.299431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.299431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.626300 (E_RNA)
where:
Base-Base interactions energy: -384.516
where: short stacking energy: -150.068
Base-Backbone interact. energy: -0.014
local terms energy: -147.096410
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -43.823
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: 3
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -520.549021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.549021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.105218 (E_RNA)
where:
Base-Base interactions energy: -373.279
where: short stacking energy: -147.999
Base-Backbone interact. energy: -0.008
local terms energy: -147.818068
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -44.085
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -512.047849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.047849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.366552 (E_RNA)
where:
Base-Base interactions energy: -368.825
where: short stacking energy: -145.936
Base-Backbone interact. energy: -0.005
local terms energy: -143.536595
where:
bonds (distance) C4'-P energy: -19.800
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -43.207
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: 8, replica: 1
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -484.047022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.047022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.493161 (E_RNA)
where:
Base-Base interactions energy: -366.794
where: short stacking energy: -138.241
Base-Backbone interact. energy: -0.181
local terms energy: -120.727475
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -14.656
tors. eta vs tors. theta energy: -42.511
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -487.122771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.122771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.452447 (E_RNA)
where:
Base-Base interactions energy: -343.030
where: short stacking energy: -126.095
Base-Backbone interact. energy: 0.038
local terms energy: -144.459880
where:
bonds (distance) C4'-P energy: -16.849
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -27.731
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -44.014
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: 10, replica: 6
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -408.200730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.200730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.029971 (E_RNA)
where:
Base-Base interactions energy: -312.710
where: short stacking energy: -105.991
Base-Backbone interact. energy: -0.347
local terms energy: -97.973279
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -11.010
flat angles C4'-P-C4' energy: -20.509
flat angles P-C4'-P energy: -15.910
tors. eta vs tors. theta energy: -31.293
Dist. restrs. and SS energy: 2.829 (S_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: 95
Temperature: 0.900000
Total energy: -563.437233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.552648 (E_RNA)
where:
Base-Base interactions energy: -412.692
where: short stacking energy: -139.941
Base-Backbone interact. energy: -1.883
local terms energy: -148.977052
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -42.891
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: 4
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -552.271137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.271137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.380793 (E_RNA)
where:
Base-Base interactions energy: -399.879
where: short stacking energy: -154.183
Base-Backbone interact. energy: -0.001
local terms energy: -152.501486
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -46.398
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: 3, replica: 9
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -541.298324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.298324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.500101 (E_RNA)
where:
Base-Base interactions energy: -384.961
where: short stacking energy: -155.263
Base-Backbone interact. energy: 0.070
local terms energy: -156.671999
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -33.026
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -49.803
Dist. restrs. and SS energy: 0.202 (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: 5
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -533.117426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.117426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.399354 (E_RNA)
where:
Base-Base interactions energy: -386.267
where: short stacking energy: -162.136
Base-Backbone interact. energy: -0.160
local terms energy: -146.972530
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -48.634
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -527.967764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.967764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.337871 (E_RNA)
where:
Base-Base interactions energy: -376.124
where: short stacking energy: -144.810
Base-Backbone interact. energy: -0.005
local terms energy: -152.208725
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -42.622
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: 6, replica: 3
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -523.081860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.081860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.221384 (E_RNA)
where:
Base-Base interactions energy: -376.246
where: short stacking energy: -147.173
Base-Backbone interact. energy: -0.029
local terms energy: -146.946384
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -23.776
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -46.420
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -505.986874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.986874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.282102 (E_RNA)
where:
Base-Base interactions energy: -362.774
where: short stacking energy: -138.008
Base-Backbone interact. energy: 0.506
local terms energy: -144.013831
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -512.269496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.269496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.557597 (E_RNA)
where:
Base-Base interactions energy: -366.334
where: short stacking energy: -146.600
Base-Backbone interact. energy: -0.100
local terms energy: -146.374488
where:
bonds (distance) C4'-P energy: -25.931
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -46.233
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -489.702690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.702690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.933962 (E_RNA)
where:
Base-Base interactions energy: -358.394
where: short stacking energy: -131.510
Base-Backbone interact. energy: -0.003
local terms energy: -131.536747
where:
bonds (distance) C4'-P energy: -17.796
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -25.600
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -42.466
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -426.434107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.434107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.797596 (E_RNA)
where:
Base-Base interactions energy: -299.023
where: short stacking energy: -105.566
Base-Backbone interact. energy: -0.204
local terms energy: -128.570547
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -20.488
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -31.068
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -566.899614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.899614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.478181 (E_RNA)
where:
Base-Base interactions energy: -411.407
where: short stacking energy: -142.272
Base-Backbone interact. energy: -1.444
local terms energy: -154.627101
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -45.026
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: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -552.944067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.944067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.220842 (E_RNA)
where:
Base-Base interactions energy: -386.493
where: short stacking energy: -151.415
Base-Backbone interact. energy: -0.001
local terms energy: -166.727265
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -27.242
tors. eta vs tors. theta energy: -46.232
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -534.967683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.967683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.230100 (E_RNA)
where:
Base-Base interactions energy: -386.913
where: short stacking energy: -148.139
Base-Backbone interact. energy: -0.022
local terms energy: -149.829923
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -537.147975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.147975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.332373 (E_RNA)
where:
Base-Base interactions energy: -383.186
where: short stacking energy: -147.730
Base-Backbone interact. energy: -0.004
local terms energy: -154.142595
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -48.731
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -522.081134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.081134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.350839 (E_RNA)
where:
Base-Base interactions energy: -371.879
where: short stacking energy: -144.473
Base-Backbone interact. energy: -0.143
local terms energy: -150.328805
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -24.067
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -510.908917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.908917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.151301 (E_RNA)
where:
Base-Base interactions energy: -368.839
where: short stacking energy: -142.954
Base-Backbone interact. energy: -0.093
local terms energy: -142.220141
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -45.074
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: 96
Temperature: 1.200000
Total energy: -514.394780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.394780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.588761 (E_RNA)
where:
Base-Base interactions energy: -372.456
where: short stacking energy: -141.970
Base-Backbone interact. energy: -0.082
local terms energy: -142.050708
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -507.320543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.320543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.735688 (E_RNA)
where:
Base-Base interactions energy: -375.181
where: short stacking energy: -144.996
Base-Backbone interact. energy: 0.102
local terms energy: -133.490574
where:
bonds (distance) C4'-P energy: -17.911
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -499.140443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.140443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.405397 (E_RNA)
where:
Base-Base interactions energy: -373.460
where: short stacking energy: -141.823
Base-Backbone interact. energy: 0.455
local terms energy: -126.400012
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -27.101
flat angles C4'-P-C4' energy: -21.815
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -40.629
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -428.341410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.341410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.221241 (E_RNA)
where:
Base-Base interactions energy: -313.022
where: short stacking energy: -114.626
Base-Backbone interact. energy: -0.646
local terms energy: -117.553079
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -17.614
flat angles C4'-P-C4' energy: -24.531
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -34.061
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -567.914346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.914346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.759455 (E_RNA)
where:
Base-Base interactions energy: -413.173
where: short stacking energy: -147.180
Base-Backbone interact. energy: -1.956
local terms energy: -153.630218
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -42.388
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: 2, replica: 4
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -564.160916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.160916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.244940 (E_RNA)
where:
Base-Base interactions energy: -398.037
where: short stacking energy: -155.493
Base-Backbone interact. energy: -0.001
local terms energy: -166.207369
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -33.443
flat angles C4'-P-C4' energy: -34.787
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -47.559
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -543.065922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.065922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.352546 (E_RNA)
where:
Base-Base interactions energy: -386.065
where: short stacking energy: -144.667
Base-Backbone interact. energy: 1.157
local terms energy: -159.115843
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -536.134441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.134441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.518599 (E_RNA)
where:
Base-Base interactions energy: -380.606
where: short stacking energy: -144.435
Base-Backbone interact. energy: -0.015
local terms energy: -155.897409
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -524.983176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.983176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.490686 (E_RNA)
where:
Base-Base interactions energy: -368.243
where: short stacking energy: -142.516
Base-Backbone interact. energy: -0.887
local terms energy: -156.360143
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -46.923
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: 6, replica: 7
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -511.501852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.501852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.093173 (E_RNA)
where:
Base-Base interactions energy: -370.716
where: short stacking energy: -140.104
Base-Backbone interact. energy: -0.319
local terms energy: -141.869234
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -43.270
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -514.796614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.796614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.141604 (E_RNA)
where:
Base-Base interactions energy: -366.979
where: short stacking energy: -139.377
Base-Backbone interact. energy: -0.284
local terms energy: -147.946004
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -42.348
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -506.883545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.883545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.271773 (E_RNA)
where:
Base-Base interactions energy: -382.418
where: short stacking energy: -148.905
Base-Backbone interact. energy: -0.038
local terms energy: -124.815449
where:
bonds (distance) C4'-P energy: -20.662
bonds (distance) P-C4' energy: -8.480
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -496.046480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.046480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.736925 (E_RNA)
where:
Base-Base interactions energy: -348.947
where: short stacking energy: -129.149
Base-Backbone interact. energy: -0.002
local terms energy: -147.788117
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -43.416
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: 6
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -427.175004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.836759 (E_RNA)
where:
Base-Base interactions energy: -316.177
where: short stacking energy: -113.255
Base-Backbone interact. energy: 0.605
local terms energy: -113.512774
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -15.116
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -31.328
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -553.604291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.482841 (E_RNA)
where:
Base-Base interactions energy: -405.108
where: short stacking energy: -138.666
Base-Backbone interact. energy: -2.478
local terms energy: -146.896884
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -41.045
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -555.209142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.209142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.499453 (E_RNA)
where:
Base-Base interactions energy: -399.446
where: short stacking energy: -154.607
Base-Backbone interact. energy: -0.012
local terms energy: -156.041628
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -529.743651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.743651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.145819 (E_RNA)
where:
Base-Base interactions energy: -383.704
where: short stacking energy: -144.171
Base-Backbone interact. energy: -0.046
local terms energy: -146.395800
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -545.863061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.863061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.951281 (E_RNA)
where:
Base-Base interactions energy: -392.853
where: short stacking energy: -155.704
Base-Backbone interact. energy: -0.375
local terms energy: -153.372040
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -524.711169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.919913 (E_RNA)
where:
Base-Base interactions energy: -374.342
where: short stacking energy: -145.487
Base-Backbone interact. energy: -0.005
local terms energy: -150.573288
where:
bonds (distance) C4'-P energy: -22.745
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -27.680
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -509.760029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.760029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.146010 (E_RNA)
where:
Base-Base interactions energy: -374.601
where: short stacking energy: -143.148
Base-Backbone interact. energy: -0.003
local terms energy: -135.541873
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -44.919
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: 2
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -513.613375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.613375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.151656 (E_RNA)
where:
Base-Base interactions energy: -368.685
where: short stacking energy: -141.415
Base-Backbone interact. energy: -0.048
local terms energy: -145.419195
where:
bonds (distance) C4'-P energy: -21.994
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -47.958
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -513.726348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.726348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.932203 (E_RNA)
where:
Base-Base interactions energy: -370.098
where: short stacking energy: -138.069
Base-Backbone interact. energy: -0.003
local terms energy: -143.831671
where:
bonds (distance) C4'-P energy: -21.463
bonds (distance) P-C4' energy: -24.674
flat angles C4'-P-C4' energy: -27.117
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -478.537543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.537543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.664534 (E_RNA)
where:
Base-Base interactions energy: -347.802
where: short stacking energy: -131.816
Base-Backbone interact. energy: -0.001
local terms energy: -132.671711
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -13.754
tors. eta vs tors. theta energy: -42.626
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -407.600466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.600466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.622739 (E_RNA)
where:
Base-Base interactions energy: -294.505
where: short stacking energy: -112.537
Base-Backbone interact. energy: 0.583
local terms energy: -119.700322
where:
bonds (distance) C4'-P energy: -20.994
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -25.345
flat angles P-C4'-P energy: -17.909
tors. eta vs tors. theta energy: -33.818
Dist. restrs. and SS energy: 6.022 (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: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -550.902105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.902105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.527809 (E_RNA)
where:
Base-Base interactions energy: -406.620
where: short stacking energy: -143.018
Base-Backbone interact. energy: 1.538
local terms energy: -146.446404
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -41.586
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -526.765298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.996423 (E_RNA)
where:
Base-Base interactions energy: -378.202
where: short stacking energy: -143.596
Base-Backbone interact. energy: -0.034
local terms energy: -148.761181
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -41.000
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -541.140567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.140567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.325459 (E_RNA)
where:
Base-Base interactions energy: -394.924
where: short stacking energy: -152.581
Base-Backbone interact. energy: -0.001
local terms energy: -146.400507
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -47.145
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: 99
Temperature: 1.050000
Total energy: -536.787347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.787347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.966931 (E_RNA)
where:
Base-Base interactions energy: -389.132
where: short stacking energy: -156.123
Base-Backbone interact. energy: -0.002
local terms energy: -147.833069
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -25.035
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -46.544
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -518.191438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.191438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.792677 (E_RNA)
where:
Base-Base interactions energy: -372.529
where: short stacking energy: -143.781
Base-Backbone interact. energy: 0.031
local terms energy: -149.348969
where:
bonds (distance) C4'-P energy: -30.211
bonds (distance) P-C4' energy: -20.595
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -45.365
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -521.297397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.297397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.802198 (E_RNA)
where:
Base-Base interactions energy: -379.060
where: short stacking energy: -144.618
Base-Backbone interact. energy: -0.617
local terms energy: -142.125247
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -44.568
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: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -503.720530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.720530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.942722 (E_RNA)
where:
Base-Base interactions energy: -371.689
where: short stacking energy: -143.739
Base-Backbone interact. energy: -0.002
local terms energy: -132.547956
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -45.264
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -505.416860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.416860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.907836 (E_RNA)
where:
Base-Base interactions energy: -365.201
where: short stacking energy: -130.781
Base-Backbone interact. energy: -0.889
local terms energy: -139.817480
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -22.090
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -18.073
tors. eta vs tors. theta energy: -45.737
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -472.436494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.436494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.134217 (E_RNA)
where:
Base-Base interactions energy: -348.830
where: short stacking energy: -131.132
Base-Backbone interact. energy: -0.008
local terms energy: -124.703075
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -18.504
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -40.460
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -431.048582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.048582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.709873 (E_RNA)
where:
Base-Base interactions energy: -303.055
where: short stacking energy: -110.648
Base-Backbone interact. energy: -0.708
local terms energy: -130.946391
where:
bonds (distance) C4'-P energy: -25.952
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -17.666
tors. eta vs tors. theta energy: -34.128
Dist. restrs. and SS energy: 3.661 (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: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -552.086612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.086612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.583837 (E_RNA)
where:
Base-Base interactions energy: -406.789
where: short stacking energy: -136.587
Base-Backbone interact. energy: -2.671
local terms energy: -143.124651
where:
bonds (distance) C4'-P energy: -19.187
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -40.946
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: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -544.773515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.773515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.196353 (E_RNA)
where:
Base-Base interactions energy: -391.575
where: short stacking energy: -149.589
Base-Backbone interact. energy: -0.024
local terms energy: -153.597229
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -31.603
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -47.532
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: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -543.673696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.673696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.864941 (E_RNA)
where:
Base-Base interactions energy: -387.225
where: short stacking energy: -147.808
Base-Backbone interact. energy: -0.001
local terms energy: -156.707307
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -23.779
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -48.247
Dist. restrs. and SS energy: 0.191 (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: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -523.785367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.785367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.230353 (E_RNA)
where:
Base-Base interactions energy: -380.908
where: short stacking energy: -141.250
Base-Backbone interact. energy: -0.074
local terms energy: -144.248776
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -25.209
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -46.225
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -528.501033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.501033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.936607 (E_RNA)
where:
Base-Base interactions energy: -378.586
where: short stacking energy: -149.970
Base-Backbone interact. energy: -0.323
local terms energy: -150.027948
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -22.853
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -46.889
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: 9
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -505.633306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.633306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.818013 (E_RNA)
where:
Base-Base interactions energy: -362.246
where: short stacking energy: -136.682
Base-Backbone interact. energy: -0.061
local terms energy: -144.715457
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -39.391
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -515.953254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.953254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.361475 (E_RNA)
where:
Base-Base interactions energy: -369.404
where: short stacking energy: -142.515
Base-Backbone interact. energy: -0.002
local terms energy: -147.354763
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -498.056662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.056662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.261213 (E_RNA)
where:
Base-Base interactions energy: -366.032
where: short stacking energy: -139.235
Base-Backbone interact. energy: -0.065
local terms energy: -132.163917
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -23.315
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -481.748331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.748331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.215990 (E_RNA)
where:
Base-Base interactions energy: -356.395
where: short stacking energy: -137.731
Base-Backbone interact. energy: -1.084
local terms energy: -125.002854
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -18.050
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -41.977
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -413.759677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.759677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.955501 (E_RNA)
where:
Base-Base interactions energy: -302.803
where: short stacking energy: -102.297
Base-Backbone interact. energy: 1.533
local terms energy: -113.685567
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -27.952
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -557.022157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.022157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.484185 (E_RNA)
where:
Base-Base interactions energy: -406.373
where: short stacking energy: -143.679
Base-Backbone interact. energy: -1.671
local terms energy: -149.439701
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -39.701
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: 4
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -550.966480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.966480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.603246 (E_RNA)
where:
Base-Base interactions energy: -390.063
where: short stacking energy: -152.522
Base-Backbone interact. energy: -0.015
local terms energy: -161.525437
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -48.882
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -540.355311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.355311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.744180 (E_RNA)
where:
Base-Base interactions energy: -386.153
where: short stacking energy: -144.201
Base-Backbone interact. energy: -0.019
local terms energy: -154.571438
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -24.633
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -544.316725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.316725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.442118 (E_RNA)
where:
Base-Base interactions energy: -387.641
where: short stacking energy: -150.597
Base-Backbone interact. energy: -0.139
local terms energy: -156.661533
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -47.995
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: 5
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -520.549162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.549162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.922469 (E_RNA)
where:
Base-Base interactions energy: -376.207
where: short stacking energy: -143.462
Base-Backbone interact. energy: -0.059
local terms energy: -144.656195
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -43.256
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: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -529.115437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.115437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.863550 (E_RNA)
where:
Base-Base interactions energy: -373.835
where: short stacking energy: -144.051
Base-Backbone interact. energy: -0.137
local terms energy: -156.289138
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -503.673661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.685777 (E_RNA)
where:
Base-Base interactions energy: -368.868
where: short stacking energy: -140.861
Base-Backbone interact. energy: -0.029
local terms energy: -135.788808
where:
bonds (distance) C4'-P energy: -19.678
bonds (distance) P-C4' energy: -22.752
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -46.406
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: 8, replica: 1
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -491.312085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.312085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.397051 (E_RNA)
where:
Base-Base interactions energy: -351.504
where: short stacking energy: -132.028
Base-Backbone interact. energy: 0.723
local terms energy: -141.616390
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -17.449
tors. eta vs tors. theta energy: -44.354
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -499.526570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.112752 (E_RNA)
where:
Base-Base interactions energy: -370.504
where: short stacking energy: -145.271
Base-Backbone interact. energy: -0.039
local terms energy: -129.569757
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -17.593
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -44.485
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: 6
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -407.969433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.969433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.820567 (E_RNA)
where:
Base-Base interactions energy: -295.342
where: short stacking energy: -107.035
Base-Backbone interact. energy: 1.367
local terms energy: -114.845138
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -22.083
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -27.311
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: 102
Temperature: 0.900000
Total energy: -564.342678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.706333 (E_RNA)
where:
Base-Base interactions energy: -412.261
where: short stacking energy: -138.349
Base-Backbone interact. energy: 0.264
local terms energy: -152.709317
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -43.482
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -553.302738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.302738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.664321 (E_RNA)
where:
Base-Base interactions energy: -395.786
where: short stacking energy: -158.487
Base-Backbone interact. energy: -0.001
local terms energy: -157.877472
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -23.737
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -48.809
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -550.640685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.640685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.888263 (E_RNA)
where:
Base-Base interactions energy: -394.259
where: short stacking energy: -151.484
Base-Backbone interact. energy: -0.001
local terms energy: -156.628095
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -50.424
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -523.808794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.808794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.207787 (E_RNA)
where:
Base-Base interactions energy: -368.690
where: short stacking energy: -144.074
Base-Backbone interact. energy: -0.152
local terms energy: -155.365959
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -44.763
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: 102
Temperature: 1.100000
Total energy: -532.068452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.068452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.368832 (E_RNA)
where:
Base-Base interactions energy: -376.068
where: short stacking energy: -150.270
Base-Backbone interact. energy: -0.584
local terms energy: -155.717170
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -50.403
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: 7
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -518.993156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.993156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.156701 (E_RNA)
where:
Base-Base interactions energy: -376.376
where: short stacking energy: -149.382
Base-Backbone interact. energy: -0.019
local terms energy: -142.761853
where:
bonds (distance) C4'-P energy: -18.513
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -25.792
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -45.682
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: 1
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -519.360181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.360181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.770762 (E_RNA)
where:
Base-Base interactions energy: -383.084
where: short stacking energy: -140.576
Base-Backbone interact. energy: -0.002
local terms energy: -136.685482
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -46.487
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -494.915766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.915766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.812427 (E_RNA)
where:
Base-Base interactions energy: -351.791
where: short stacking energy: -130.484
Base-Backbone interact. energy: -0.396
local terms energy: -145.964321
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -45.346
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -490.633670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.633670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.410277 (E_RNA)
where:
Base-Base interactions energy: -360.139
where: short stacking energy: -133.623
Base-Backbone interact. energy: -0.042
local terms energy: -133.593949
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -22.867
tors. eta vs tors. theta energy: -45.222
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -421.313583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.313583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.127782 (E_RNA)
where:
Base-Base interactions energy: -318.071
where: short stacking energy: -118.023
Base-Backbone interact. energy: 1.693
local terms energy: -108.750210
where:
bonds (distance) C4'-P energy: -16.658
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -16.288
tors. eta vs tors. theta energy: -33.974
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -559.982473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.982473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.993614 (E_RNA)
where:
Base-Base interactions energy: -416.881
where: short stacking energy: -146.822
Base-Backbone interact. energy: -2.942
local terms energy: -141.170842
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -43.462
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: 2, replica: 4
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -549.832010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.326071 (E_RNA)
where:
Base-Base interactions energy: -386.458
where: short stacking energy: -151.716
Base-Backbone interact. energy: -0.006
local terms energy: -163.862810
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -46.693
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: 2
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -545.791934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.791934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.832192 (E_RNA)
where:
Base-Base interactions energy: -392.485
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.004
local terms energy: -153.342767
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -31.163
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -49.701
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -542.997425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.997425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.380381 (E_RNA)
where:
Base-Base interactions energy: -388.301
where: short stacking energy: -153.283
Base-Backbone interact. energy: -0.157
local terms energy: -154.922614
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -513.818329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.818329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.384839 (E_RNA)
where:
Base-Base interactions energy: -382.887
where: short stacking energy: -147.049
Base-Backbone interact. energy: -0.304
local terms energy: -131.193749
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -42.093
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -534.213939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.213939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.419974 (E_RNA)
where:
Base-Base interactions energy: -379.041
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.416
local terms energy: -155.521288
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -25.000
tors. eta vs tors. theta energy: -47.175
Dist. restrs. and SS energy: 0.206 (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: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -504.729874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.729874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.865910 (E_RNA)
where:
Base-Base interactions energy: -374.677
where: short stacking energy: -143.955
Base-Backbone interact. energy: -0.009
local terms energy: -130.179837
where:
bonds (distance) C4'-P energy: -16.820
bonds (distance) P-C4' energy: -20.152
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -45.330
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -503.216931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.216931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.726437 (E_RNA)
where:
Base-Base interactions energy: -371.377
where: short stacking energy: -137.916
Base-Backbone interact. energy: -0.096
local terms energy: -132.253060
where:
bonds (distance) C4'-P energy: -22.735
bonds (distance) P-C4' energy: -21.338
flat angles C4'-P-C4' energy: -27.224
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -44.828
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: 9, replica: 9
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -496.743897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.743897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.315343 (E_RNA)
where:
Base-Base interactions energy: -360.103
where: short stacking energy: -141.841
Base-Backbone interact. energy: -0.143
local terms energy: -139.098054
where:
bonds (distance) C4'-P energy: -18.891
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -47.286
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -449.014806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.014806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.569346 (E_RNA)
where:
Base-Base interactions energy: -327.118
where: short stacking energy: -128.185
Base-Backbone interact. energy: -0.399
local terms energy: -125.053141
where:
bonds (distance) C4'-P energy: -17.434
bonds (distance) P-C4' energy: -23.828
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -36.271
Dist. restrs. and SS energy: 3.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -554.934024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.934024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.269153 (E_RNA)
where:
Base-Base interactions energy: -390.491
where: short stacking energy: -154.072
Base-Backbone interact. energy: -0.000
local terms energy: -164.777762
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -33.931
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -48.386
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -556.787834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.888942 (E_RNA)
where:
Base-Base interactions energy: -406.322
where: short stacking energy: -141.356
Base-Backbone interact. energy: -1.793
local terms energy: -150.774303
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -45.600
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: 3, replica: 5
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -538.925655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.925655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.150587 (E_RNA)
where:
Base-Base interactions energy: -383.194
where: short stacking energy: -150.808
Base-Backbone interact. energy: -0.002
local terms energy: -155.954032
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -46.559
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -542.906641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.906641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.944467 (E_RNA)
where:
Base-Base interactions energy: -389.155
where: short stacking energy: -154.946
Base-Backbone interact. energy: -0.122
local terms energy: -153.666792
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -24.496
tors. eta vs tors. theta energy: -47.115
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -533.790583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.790583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.988128 (E_RNA)
where:
Base-Base interactions energy: -382.651
where: short stacking energy: -145.256
Base-Backbone interact. energy: -0.158
local terms energy: -151.179435
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -516.124178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.124178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.291729 (E_RNA)
where:
Base-Base interactions energy: -374.916
where: short stacking energy: -145.930
Base-Backbone interact. energy: -0.299
local terms energy: -141.077626
where:
bonds (distance) C4'-P energy: -19.809
bonds (distance) P-C4' energy: -22.963
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -43.653
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -503.107939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.107939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.608726 (E_RNA)
where:
Base-Base interactions energy: -366.652
where: short stacking energy: -137.987
Base-Backbone interact. energy: -0.117
local terms energy: -136.839841
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -21.342
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -42.793
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: 8, replica: 7
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -495.092430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.092430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.203390 (E_RNA)
where:
Base-Base interactions energy: -361.017
where: short stacking energy: -137.984
Base-Backbone interact. energy: -0.002
local terms energy: -134.184613
where:
bonds (distance) C4'-P energy: -19.366
bonds (distance) P-C4' energy: -28.717
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -42.191
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: 6
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -451.785448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.785448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.727656 (E_RNA)
where:
Base-Base interactions energy: -322.140
where: short stacking energy: -114.183
Base-Backbone interact. energy: 0.286
local terms energy: -130.873044
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -34.764
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: 10, replica: 9
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -481.948290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.639882 (E_RNA)
where:
Base-Base interactions energy: -351.971
where: short stacking energy: -138.486
Base-Backbone interact. energy: 0.190
local terms energy: -130.859080
where:
bonds (distance) C4'-P energy: -18.576
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -25.331
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -45.243
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -556.506507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.506507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.666446 (E_RNA)
where:
Base-Base interactions energy: -398.646
where: short stacking energy: -155.050
Base-Backbone interact. energy: -0.239
local terms energy: -157.781958
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -30.943
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -49.076
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: 8
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -564.945555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.945555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.296014 (E_RNA)
where:
Base-Base interactions energy: -410.530
where: short stacking energy: -142.735
Base-Backbone interact. energy: -1.078
local terms energy: -154.688233
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -31.616
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -545.509955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.509955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.294481 (E_RNA)
where:
Base-Base interactions energy: -386.866
where: short stacking energy: -151.194
Base-Backbone interact. energy: -0.001
local terms energy: -159.427629
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -26.735
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -530.620520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.620520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.783042 (E_RNA)
where:
Base-Base interactions energy: -375.399
where: short stacking energy: -142.523
Base-Backbone interact. energy: -0.015
local terms energy: -155.857673
where:
bonds (distance) C4'-P energy: -20.620
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -49.340
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -515.124498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.124498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.168765 (E_RNA)
where:
Base-Base interactions energy: -373.074
where: short stacking energy: -137.518
Base-Backbone interact. energy: 0.097
local terms energy: -143.192497
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -45.848
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: 6, replica: 10
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -499.899041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.899041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.047759 (E_RNA)
where:
Base-Base interactions energy: -367.874
where: short stacking energy: -134.843
Base-Backbone interact. energy: -0.060
local terms energy: -132.114049
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -40.759
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -509.626418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.626418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.975777 (E_RNA)
where:
Base-Base interactions energy: -370.177
where: short stacking energy: -141.691
Base-Backbone interact. energy: -0.004
local terms energy: -139.794377
where:
bonds (distance) C4'-P energy: -20.740
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -22.690
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -46.425
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: 105
Temperature: 1.250000
Total energy: -500.320174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.320174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.015958 (E_RNA)
where:
Base-Base interactions energy: -357.207
where: short stacking energy: -134.863
Base-Backbone interact. energy: -0.260
local terms energy: -143.548367
where:
bonds (distance) C4'-P energy: -20.239
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -44.545
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -458.250979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.250979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.574348 (E_RNA)
where:
Base-Base interactions energy: -339.542
where: short stacking energy: -129.463
Base-Backbone interact. energy: 2.582
local terms energy: -122.614046
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -38.349
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -487.686504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.686504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.145275 (E_RNA)
where:
Base-Base interactions energy: -356.547
where: short stacking energy: -132.074
Base-Backbone interact. energy: -0.009
local terms energy: -132.050826
where:
bonds (distance) C4'-P energy: -12.403
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -565.336414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.336414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.964381 (E_RNA)
where:
Base-Base interactions energy: -413.230
where: short stacking energy: -149.386
Base-Backbone interact. energy: -0.330
local terms energy: -152.404653
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -40.796
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: 2, replica: 4
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -553.150394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.150394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.332041 (E_RNA)
where:
Base-Base interactions energy: -394.607
where: short stacking energy: -155.987
Base-Backbone interact. energy: -0.002
local terms energy: -159.018054
where:
bonds (distance) C4'-P energy: -31.530
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -44.584
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -522.933124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.933124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.612858 (E_RNA)
where:
Base-Base interactions energy: -368.832
where: short stacking energy: -140.533
Base-Backbone interact. energy: -0.603
local terms energy: -154.178146
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -44.393
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: 4, replica: 5
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -534.187570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.187570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.722774 (E_RNA)
where:
Base-Base interactions energy: -384.908
where: short stacking energy: -148.984
Base-Backbone interact. energy: -0.576
local terms energy: -149.238459
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -46.497
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -519.130995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.523267 (E_RNA)
where:
Base-Base interactions energy: -371.006
where: short stacking energy: -147.889
Base-Backbone interact. energy: -0.002
local terms energy: -148.515285
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -44.591
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: 6, replica: 2
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -513.810520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.810520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.286569 (E_RNA)
where:
Base-Base interactions energy: -360.808
where: short stacking energy: -140.837
Base-Backbone interact. energy: -0.001
local terms energy: -153.646085
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -31.653
flat angles C4'-P-C4' energy: -28.670
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -46.715
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -524.942497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.942497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.433164 (E_RNA)
where:
Base-Base interactions energy: -377.662
where: short stacking energy: -147.740
Base-Backbone interact. energy: -0.022
local terms energy: -147.749083
where:
bonds (distance) C4'-P energy: -30.954
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -43.612
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -499.712069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.712069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.819391 (E_RNA)
where:
Base-Base interactions energy: -355.112
where: short stacking energy: -133.007
Base-Backbone interact. energy: -0.263
local terms energy: -145.444632
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -24.658
flat angles C4'-P-C4' energy: -25.370
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -48.119
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -492.571383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.571383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.206245 (E_RNA)
where:
Base-Base interactions energy: -348.517
where: short stacking energy: -131.729
Base-Backbone interact. energy: -0.353
local terms energy: -144.335901
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -46.140
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: 6
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -455.760657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.760657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.460724 (E_RNA)
where:
Base-Base interactions energy: -329.127
where: short stacking energy: -115.374
Base-Backbone interact. energy: 0.277
local terms energy: -127.610440
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -37.756
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: 8
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -561.863161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.863161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.498017 (E_RNA)
where:
Base-Base interactions energy: -408.826
where: short stacking energy: -151.956
Base-Backbone interact. energy: -2.617
local terms energy: -151.055758
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -39.284
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: 4
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -552.695069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.695069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.925893 (E_RNA)
where:
Base-Base interactions energy: -398.679
where: short stacking energy: -161.019
Base-Backbone interact. energy: -0.001
local terms energy: -154.245827
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -27.800
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -50.720
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -545.273785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.273785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.592200 (E_RNA)
where:
Base-Base interactions energy: -386.728
where: short stacking energy: -150.138
Base-Backbone interact. energy: 3.176
local terms energy: -162.583350
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -35.265
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -49.727
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -536.636324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.636324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.052205 (E_RNA)
where:
Base-Base interactions energy: -372.850
where: short stacking energy: -142.762
Base-Backbone interact. energy: -0.012
local terms energy: -164.190521
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -48.968
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: 5
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -537.694159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.694159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.088039 (E_RNA)
where:
Base-Base interactions energy: -385.894
where: short stacking energy: -147.155
Base-Backbone interact. energy: -0.002
local terms energy: -152.191801
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -24.618
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -49.579
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: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -512.485791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.766369 (E_RNA)
where:
Base-Base interactions energy: -371.219
where: short stacking energy: -145.077
Base-Backbone interact. energy: -0.303
local terms energy: -141.245169
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -41.684
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -504.082426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.082426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.550328 (E_RNA)
where:
Base-Base interactions energy: -367.163
where: short stacking energy: -150.463
Base-Backbone interact. energy: -0.022
local terms energy: -137.366081
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -23.041
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -45.294
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -510.111161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.111161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.595680 (E_RNA)
where:
Base-Base interactions energy: -372.554
where: short stacking energy: -142.726
Base-Backbone interact. energy: -0.008
local terms energy: -138.033500
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -12.308
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -44.182
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: 3
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -494.206344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.206344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.480521 (E_RNA)
where:
Base-Base interactions energy: -362.908
where: short stacking energy: -137.871
Base-Backbone interact. energy: 1.523
local terms energy: -133.095369
where:
bonds (distance) C4'-P energy: -21.887
bonds (distance) P-C4' energy: -22.068
flat angles C4'-P-C4' energy: -26.311
flat angles P-C4'-P energy: -17.715
tors. eta vs tors. theta energy: -45.115
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -449.869936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.869936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.661734 (E_RNA)
where:
Base-Base interactions energy: -334.676
where: short stacking energy: -119.098
Base-Backbone interact. energy: 0.225
local terms energy: -119.516758
where:
bonds (distance) C4'-P energy: -16.119
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -37.181
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -563.477695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.477695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.899758 (E_RNA)
where:
Base-Base interactions energy: -402.748
where: short stacking energy: -159.408
Base-Backbone interact. energy: -0.002
local terms energy: -161.149321
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -51.883
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -554.112879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.112879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.789058 (E_RNA)
where:
Base-Base interactions energy: -405.795
where: short stacking energy: -145.754
Base-Backbone interact. energy: -2.141
local terms energy: -146.852854
where:
bonds (distance) C4'-P energy: -27.752
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -29.155
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -41.998
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -535.298133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.298133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.672497 (E_RNA)
where:
Base-Base interactions energy: -384.157
where: short stacking energy: -152.759
Base-Backbone interact. energy: -0.055
local terms energy: -151.459763
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -42.931
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -533.106586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.106586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.359226 (E_RNA)
where:
Base-Base interactions energy: -379.545
where: short stacking energy: -145.930
Base-Backbone interact. energy: -0.123
local terms energy: -153.691092
where:
bonds (distance) C4'-P energy: -29.689
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -517.342687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.342687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.503454 (E_RNA)
where:
Base-Base interactions energy: -370.317
where: short stacking energy: -139.757
Base-Backbone interact. energy: -0.053
local terms energy: -147.303576
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -25.868
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -530.642039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.642039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.567481 (E_RNA)
where:
Base-Base interactions energy: -371.395
where: short stacking energy: -149.522
Base-Backbone interact. energy: -0.042
local terms energy: -160.129918
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -500.302396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.302396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.678663 (E_RNA)
where:
Base-Base interactions energy: -356.934
where: short stacking energy: -130.334
Base-Backbone interact. energy: 0.265
local terms energy: -144.009987
where:
bonds (distance) C4'-P energy: -18.224
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -41.731
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: 2
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -493.808982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.808982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.683005 (E_RNA)
where:
Base-Base interactions energy: -359.274
where: short stacking energy: -136.103
Base-Backbone interact. energy: 0.183
local terms energy: -135.591812
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -24.885
flat angles C4'-P-C4' energy: -23.407
flat angles P-C4'-P energy: -17.037
tors. eta vs tors. theta energy: -45.253
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: 9, replica: 3
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -493.568189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.568189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.309332 (E_RNA)
where:
Base-Base interactions energy: -356.233
where: short stacking energy: -141.431
Base-Backbone interact. energy: -0.001
local terms energy: -138.075384
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -21.471
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -47.262
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: 10, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -418.605007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.605007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.630542 (E_RNA)
where:
Base-Base interactions energy: -321.511
where: short stacking energy: -121.862
Base-Backbone interact. energy: -0.214
local terms energy: -102.963156
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -7.260
tors. eta vs tors. theta energy: -30.310
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -557.905220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.905220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.767188 (E_RNA)
where:
Base-Base interactions energy: -395.520
where: short stacking energy: -148.219
Base-Backbone interact. energy: -0.007
local terms energy: -163.239785
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -26.037
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -535.744188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.744188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.933185 (E_RNA)
where:
Base-Base interactions energy: -380.215
where: short stacking energy: -144.209
Base-Backbone interact. energy: -0.096
local terms energy: -155.622804
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -547.057467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.057467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.758895 (E_RNA)
where:
Base-Base interactions energy: -392.565
where: short stacking energy: -129.570
Base-Backbone interact. energy: -1.176
local terms energy: -154.018024
where:
bonds (distance) C4'-P energy: -31.882
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -42.096
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -540.200877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.200877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.360852 (E_RNA)
where:
Base-Base interactions energy: -393.186
where: short stacking energy: -152.209
Base-Backbone interact. energy: -0.241
local terms energy: -147.021855
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -21.882
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -535.690145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.690145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.938098 (E_RNA)
where:
Base-Base interactions energy: -381.255
where: short stacking energy: -155.090
Base-Backbone interact. energy: -0.305
local terms energy: -156.349259
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -50.340
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -512.034653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.289001 (E_RNA)
where:
Base-Base interactions energy: -367.189
where: short stacking energy: -135.939
Base-Backbone interact. energy: -0.056
local terms energy: -145.043569
where:
bonds (distance) C4'-P energy: -21.905
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -510.444057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.444057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.944566 (E_RNA)
where:
Base-Base interactions energy: -366.010
where: short stacking energy: -137.444
Base-Backbone interact. energy: -0.007
local terms energy: -144.927556
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -22.788
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -48.658
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: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -525.747212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.369786 (E_RNA)
where:
Base-Base interactions energy: -370.888
where: short stacking energy: -145.115
Base-Backbone interact. energy: -0.002
local terms energy: -155.480273
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -491.752068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.752068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.878040 (E_RNA)
where:
Base-Base interactions energy: -361.434
where: short stacking energy: -138.728
Base-Backbone interact. energy: -0.025
local terms energy: -131.418419
where:
bonds (distance) C4'-P energy: -21.295
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -26.595
flat angles P-C4'-P energy: -8.098
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -435.143966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.143966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.948189 (E_RNA)
where:
Base-Base interactions energy: -311.901
where: short stacking energy: -118.243
Base-Backbone interact. energy: -0.466
local terms energy: -128.581607
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -37.443
Dist. restrs. and SS energy: 5.804 (S_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: 110
Temperature: 0.900000
Total energy: -549.567845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.567845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.734060 (E_RNA)
where:
Base-Base interactions energy: -392.013
where: short stacking energy: -153.152
Base-Backbone interact. energy: -0.003
local terms energy: -157.717680
where:
bonds (distance) C4'-P energy: -29.929
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -46.843
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: 4
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -561.558440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.558440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.711809 (E_RNA)
where:
Base-Base interactions energy: -390.509
where: short stacking energy: -154.266
Base-Backbone interact. energy: -0.008
local terms energy: -171.195002
where:
bonds (distance) C4'-P energy: -29.486
bonds (distance) P-C4' energy: -33.598
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -26.738
tors. eta vs tors. theta energy: -48.785
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: 5
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -540.112721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.112721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.281197 (E_RNA)
where:
Base-Base interactions energy: -389.767
where: short stacking energy: -150.280
Base-Backbone interact. energy: -0.000
local terms energy: -150.943275
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -50.312
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -533.217893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.217893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.768786 (E_RNA)
where:
Base-Base interactions energy: -391.149
where: short stacking energy: -133.726
Base-Backbone interact. energy: -0.747
local terms energy: -141.872681
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -28.668
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -39.614
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -532.821888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.821888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.226452 (E_RNA)
where:
Base-Base interactions energy: -380.996
where: short stacking energy: -147.322
Base-Backbone interact. energy: -0.297
local terms energy: -151.934016
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -503.216343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.216343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.499548 (E_RNA)
where:
Base-Base interactions energy: -362.327
where: short stacking energy: -143.492
Base-Backbone interact. energy: -0.288
local terms energy: -140.883948
where:
bonds (distance) C4'-P energy: -19.399
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -46.206
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: 110
Temperature: 1.200000
Total energy: -514.461567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.767030 (E_RNA)
where:
Base-Base interactions energy: -378.390
where: short stacking energy: -142.579
Base-Backbone interact. energy: -0.011
local terms energy: -136.366311
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -17.321
tors. eta vs tors. theta energy: -47.759
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -502.062774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.062774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.385071 (E_RNA)
where:
Base-Base interactions energy: -373.022
where: short stacking energy: -146.232
Base-Backbone interact. energy: -0.002
local terms energy: -129.360746
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -24.032
flat angles P-C4'-P energy: -18.142
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -500.362063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.362063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.793491 (E_RNA)
where:
Base-Base interactions energy: -358.262
where: short stacking energy: -138.439
Base-Backbone interact. energy: -0.342
local terms energy: -143.189497
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -27.003
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -42.583
Dist. restrs. and SS energy: 1.431 (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: 6
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -450.085607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.085607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.085940 (E_RNA)
where:
Base-Base interactions energy: -331.971
where: short stacking energy: -124.736
Base-Backbone interact. energy: 0.809
local terms energy: -121.923806
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -21.508
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -40.921
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -550.734916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.734916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.827641 (E_RNA)
where:
Base-Base interactions energy: -390.195
where: short stacking energy: -156.896
Base-Backbone interact. energy: -0.000
local terms energy: -160.632338
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -546.357216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.357216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.856348 (E_RNA)
where:
Base-Base interactions energy: -390.084
where: short stacking energy: -154.366
Base-Backbone interact. energy: -0.026
local terms energy: -156.746877
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -46.612
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -539.554810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.554810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.609433 (E_RNA)
where:
Base-Base interactions energy: -384.697
where: short stacking energy: -145.673
Base-Backbone interact. energy: -0.004
local terms energy: -154.908557
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -26.398
tors. eta vs tors. theta energy: -45.933
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -519.722572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.722572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.072303 (E_RNA)
where:
Base-Base interactions energy: -372.843
where: short stacking energy: -140.361
Base-Backbone interact. energy: -0.159
local terms energy: -147.070468
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -16.882
tors. eta vs tors. theta energy: -45.175
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: 8
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -520.061639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.061639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.801976 (E_RNA)
where:
Base-Base interactions energy: -390.788
where: short stacking energy: -132.526
Base-Backbone interact. energy: 0.079
local terms energy: -130.249607
where:
bonds (distance) C4'-P energy: -20.505
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -25.878
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -39.275
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -523.094553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.094553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.597145 (E_RNA)
where:
Base-Base interactions energy: -369.561
where: short stacking energy: -140.988
Base-Backbone interact. energy: -0.124
local terms energy: -153.912070
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -45.919
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -498.272718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.272718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.893309 (E_RNA)
where:
Base-Base interactions energy: -367.771
where: short stacking energy: -140.001
Base-Backbone interact. energy: -0.114
local terms energy: -131.008356
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -42.237
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -502.961182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.961182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.615641 (E_RNA)
where:
Base-Base interactions energy: -364.292
where: short stacking energy: -145.947
Base-Backbone interact. energy: -0.057
local terms energy: -139.266850
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -25.125
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -493.970447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.970447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.494017 (E_RNA)
where:
Base-Base interactions energy: -353.836
where: short stacking energy: -128.998
Base-Backbone interact. energy: -0.060
local terms energy: -140.597157
where:
bonds (distance) C4'-P energy: -17.344
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -14.968
tors. eta vs tors. theta energy: -45.353
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: 6
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -435.145766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.145766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.691251 (E_RNA)
where:
Base-Base interactions energy: -307.984
where: short stacking energy: -120.590
Base-Backbone interact. energy: -1.137
local terms energy: -130.360267
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -36.301
Dist. restrs. and SS energy: 3.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -554.050556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.050556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.611487 (E_RNA)
where:
Base-Base interactions energy: -391.687
where: short stacking energy: -149.466
Base-Backbone interact. energy: -0.013
local terms energy: -162.928630
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -36.167
flat angles C4'-P-C4' energy: -25.534
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -550.756442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.756442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.996065 (E_RNA)
where:
Base-Base interactions energy: -391.971
where: short stacking energy: -153.408
Base-Backbone interact. energy: -0.031
local terms energy: -158.993534
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -49.800
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -553.937178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.937178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.027221 (E_RNA)
where:
Base-Base interactions energy: -387.825
where: short stacking energy: -158.125
Base-Backbone interact. energy: -0.701
local terms energy: -165.501588
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -31.423
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -49.486
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: 4, replica: 1
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -541.585011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.585011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.962484 (E_RNA)
where:
Base-Base interactions energy: -386.077
where: short stacking energy: -153.318
Base-Backbone interact. energy: -0.018
local terms energy: -155.868047
where:
bonds (distance) C4'-P energy: -29.475
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -535.605401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.605401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.078612 (E_RNA)
where:
Base-Base interactions energy: -377.886
where: short stacking energy: -142.695
Base-Backbone interact. energy: -0.049
local terms energy: -158.143757
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -50.791
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -519.872779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.872779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.934538 (E_RNA)
where:
Base-Base interactions energy: -374.543
where: short stacking energy: -123.226
Base-Backbone interact. energy: -2.505
local terms energy: -142.886257
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -34.893
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -33.824
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: 7, replica: 9
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -510.114524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.888820 (E_RNA)
where:
Base-Base interactions energy: -375.082
where: short stacking energy: -142.049
Base-Backbone interact. energy: -0.002
local terms energy: -135.804655
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -24.871
flat angles C4'-P-C4' energy: -26.213
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -42.740
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: 3
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -495.578693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.578693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.115247 (E_RNA)
where:
Base-Base interactions energy: -360.732
where: short stacking energy: -132.823
Base-Backbone interact. energy: -0.008
local terms energy: -135.375343
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -42.875
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: 2
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -486.784516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.784516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.652841 (E_RNA)
where:
Base-Base interactions energy: -345.058
where: short stacking energy: -128.032
Base-Backbone interact. energy: -0.173
local terms energy: -144.773791
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -32.496
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -41.596
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -465.130484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.130484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.920700 (E_RNA)
where:
Base-Base interactions energy: -334.605
where: short stacking energy: -125.935
Base-Backbone interact. energy: 0.344
local terms energy: -132.659979
where:
bonds (distance) C4'-P energy: -23.484
bonds (distance) P-C4' energy: -16.930
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -40.014
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -548.482274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.482274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.663671 (E_RNA)
where:
Base-Base interactions energy: -390.094
where: short stacking energy: -150.754
Base-Backbone interact. energy: -0.103
local terms energy: -158.467222
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -28.078
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -45.462
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -550.533919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.533919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.705157 (E_RNA)
where:
Base-Base interactions energy: -391.801
where: short stacking energy: -148.495
Base-Backbone interact. energy: -0.001
local terms energy: -158.902595
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -34.426
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -46.348
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -540.125469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.125469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.485250 (E_RNA)
where:
Base-Base interactions energy: -386.315
where: short stacking energy: -152.463
Base-Backbone interact. energy: -0.003
local terms energy: -154.166916
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -49.089
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: 7
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -545.998963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.998963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.398441 (E_RNA)
where:
Base-Base interactions energy: -387.756
where: short stacking energy: -150.354
Base-Backbone interact. energy: -0.001
local terms energy: -158.705569
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -47.116
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -524.453894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.453894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.012647 (E_RNA)
where:
Base-Base interactions energy: -364.992
where: short stacking energy: -141.392
Base-Backbone interact. energy: -0.056
local terms energy: -161.418509
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -45.295
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -517.724677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.724677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.875739 (E_RNA)
where:
Base-Base interactions energy: -384.541
where: short stacking energy: -134.351
Base-Backbone interact. energy: -2.266
local terms energy: -131.068567
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -21.551
flat angles C4'-P-C4' energy: -25.665
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -39.806
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: 7, replica: 9
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -496.771542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.771542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.058709 (E_RNA)
where:
Base-Base interactions energy: -362.682
where: short stacking energy: -138.565
Base-Backbone interact. energy: -0.006
local terms energy: -134.620606
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -23.653
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -41.677
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -509.504135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.504135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.829705 (E_RNA)
where:
Base-Base interactions energy: -359.972
where: short stacking energy: -136.843
Base-Backbone interact. energy: -0.001
local terms energy: -150.009427
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -26.723
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -46.845
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -492.119442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.119442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.419364 (E_RNA)
where:
Base-Base interactions energy: -360.654
where: short stacking energy: -141.451
Base-Backbone interact. energy: -0.001
local terms energy: -131.764754
where:
bonds (distance) C4'-P energy: -17.623
bonds (distance) P-C4' energy: -23.369
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -42.040
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -508.439263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.439263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.064447 (E_RNA)
where:
Base-Base interactions energy: -366.745
where: short stacking energy: -141.220
Base-Backbone interact. energy: -0.367
local terms energy: -141.951893
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -19.565
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -46.347
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: 1, replica: 4
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -556.821473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.821473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.875063 (E_RNA)
where:
Base-Base interactions energy: -397.600
where: short stacking energy: -154.603
Base-Backbone interact. energy: -0.042
local terms energy: -159.233194
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -25.839
flat angles P-C4'-P energy: -24.787
tors. eta vs tors. theta energy: -49.740
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -557.010866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.010866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.298169 (E_RNA)
where:
Base-Base interactions energy: -389.945
where: short stacking energy: -153.694
Base-Backbone interact. energy: -0.003
local terms energy: -167.350160
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -49.176
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -552.072936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.072936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.118310 (E_RNA)
where:
Base-Base interactions energy: -389.210
where: short stacking energy: -152.343
Base-Backbone interact. energy: -0.000
local terms energy: -162.907524
where:
bonds (distance) C4'-P energy: -28.381
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -532.395242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.395242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.479821 (E_RNA)
where:
Base-Base interactions energy: -377.701
where: short stacking energy: -144.825
Base-Backbone interact. energy: -0.026
local terms energy: -154.970504
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -36.642
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -45.647
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -529.064758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.064758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.798034 (E_RNA)
where:
Base-Base interactions energy: -378.543
where: short stacking energy: -152.445
Base-Backbone interact. energy: 0.499
local terms energy: -151.754211
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -47.300
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: 6, replica: 8
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -524.673504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.673504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.881532 (E_RNA)
where:
Base-Base interactions energy: -383.368
where: short stacking energy: -128.456
Base-Backbone interact. energy: -0.029
local terms energy: -141.484231
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -19.987
tors. eta vs tors. theta energy: -36.261
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -511.006293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.006293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.239906 (E_RNA)
where:
Base-Base interactions energy: -367.917
where: short stacking energy: -140.490
Base-Backbone interact. energy: -0.027
local terms energy: -143.295794
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -24.317
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -42.670
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -490.226431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.226431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.393111 (E_RNA)
where:
Base-Base interactions energy: -353.862
where: short stacking energy: -131.938
Base-Backbone interact. energy: 0.297
local terms energy: -138.200117
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -25.264
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -39.818
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -503.394969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.394969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.240291 (E_RNA)
where:
Base-Base interactions energy: -352.020
where: short stacking energy: -135.534
Base-Backbone interact. energy: -0.223
local terms energy: -152.667012
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -42.326
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -480.878418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.366587 (E_RNA)
where:
Base-Base interactions energy: -351.220
where: short stacking energy: -131.781
Base-Backbone interact. energy: -0.026
local terms energy: -130.119935
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -44.852
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: 1, replica: 4
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -564.992162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.992162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.495521 (E_RNA)
where:
Base-Base interactions energy: -402.293
where: short stacking energy: -167.296
Base-Backbone interact. energy: -0.029
local terms energy: -163.173715
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -52.102
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -562.314701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.314701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.434616 (E_RNA)
where:
Base-Base interactions energy: -399.583
where: short stacking energy: -165.212
Base-Backbone interact. energy: -0.009
local terms energy: -162.842091
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -52.093
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -526.434308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.434308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.779149 (E_RNA)
where:
Base-Base interactions energy: -388.011
where: short stacking energy: -148.181
Base-Backbone interact. energy: -0.388
local terms energy: -138.380076
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -23.800
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -43.708
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -539.950416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.950416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.429930 (E_RNA)
where:
Base-Base interactions energy: -386.330
where: short stacking energy: -145.345
Base-Backbone interact. energy: -0.001
local terms energy: -154.099162
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -48.343
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -524.647614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.647614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.938479 (E_RNA)
where:
Base-Base interactions energy: -378.491
where: short stacking energy: -152.981
Base-Backbone interact. energy: -0.043
local terms energy: -146.404512
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -48.646
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -520.892354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.892354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.065417 (E_RNA)
where:
Base-Base interactions energy: -386.349
where: short stacking energy: -150.746
Base-Backbone interact. energy: -0.002
local terms energy: -134.892597
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -28.216
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -43.942
Dist. restrs. and SS energy: 0.173 (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: 8
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -506.739413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.739413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.569892 (E_RNA)
where:
Base-Base interactions energy: -369.720
where: short stacking energy: -127.573
Base-Backbone interact. energy: -2.025
local terms energy: -135.825151
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -41.772
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: 6
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -509.364190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.364190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.189870 (E_RNA)
where:
Base-Base interactions energy: -372.238
where: short stacking energy: -142.397
Base-Backbone interact. energy: -0.298
local terms energy: -137.653696
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -23.971
flat angles P-C4'-P energy: -15.229
tors. eta vs tors. theta energy: -43.978
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: 9, replica: 9
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -500.730287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.730287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.916424 (E_RNA)
where:
Base-Base interactions energy: -364.373
where: short stacking energy: -144.461
Base-Backbone interact. energy: -0.006
local terms energy: -137.538218
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -485.514117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.514117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.173528 (E_RNA)
where:
Base-Base interactions energy: -341.014
where: short stacking energy: -132.411
Base-Backbone interact. energy: -0.034
local terms energy: -145.125547
where:
bonds (distance) C4'-P energy: -23.301
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -45.469
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: 1, replica: 4
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -558.008325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.008325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.164691 (E_RNA)
where:
Base-Base interactions energy: -394.054
where: short stacking energy: -154.314
Base-Backbone interact. energy: -0.242
local terms energy: -163.867877
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -49.527
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: 7
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -553.293490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.293490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.409341 (E_RNA)
where:
Base-Base interactions energy: -390.575
where: short stacking energy: -154.878
Base-Backbone interact. energy: -0.000
local terms energy: -162.834057
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -49.277
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -542.718584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.718584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.412036 (E_RNA)
where:
Base-Base interactions energy: -384.327
where: short stacking energy: -153.320
Base-Backbone interact. energy: -0.041
local terms energy: -159.043659
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -51.295
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: 4, replica: 5
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -532.698509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.698509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.161412 (E_RNA)
where:
Base-Base interactions energy: -385.158
where: short stacking energy: -145.563
Base-Backbone interact. energy: -0.324
local terms energy: -147.679020
where:
bonds (distance) C4'-P energy: -20.881
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -525.393721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.393721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.101944 (E_RNA)
where:
Base-Base interactions energy: -375.156
where: short stacking energy: -144.276
Base-Backbone interact. energy: -0.004
local terms energy: -150.942386
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -45.363
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: 2
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -516.805302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.805302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.540054 (E_RNA)
where:
Base-Base interactions energy: -377.201
where: short stacking energy: -146.672
Base-Backbone interact. energy: -0.001
local terms energy: -141.030747
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -25.670
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -47.031
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -513.739032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.739032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.933848 (E_RNA)
where:
Base-Base interactions energy: -363.677
where: short stacking energy: -136.786
Base-Backbone interact. energy: -0.005
local terms energy: -150.252056
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -44.052
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -501.609428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.609428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.195991 (E_RNA)
where:
Base-Base interactions energy: -367.516
where: short stacking energy: -122.133
Base-Backbone interact. energy: 1.090
local terms energy: -135.769509
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -23.841
flat angles P-C4'-P energy: -20.545
tors. eta vs tors. theta energy: -40.873
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -495.463346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.297910 (E_RNA)
where:
Base-Base interactions energy: -356.306
where: short stacking energy: -132.201
Base-Backbone interact. energy: -0.012
local terms energy: -139.979281
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -501.977742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.977742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.385748 (E_RNA)
where:
Base-Base interactions energy: -363.439
where: short stacking energy: -137.509
Base-Backbone interact. energy: -0.423
local terms energy: -140.656242
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -25.963
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -42.540
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -557.655305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.655305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.030407 (E_RNA)
where:
Base-Base interactions energy: -400.345
where: short stacking energy: -159.268
Base-Backbone interact. energy: -0.004
local terms energy: -157.680559
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -50.070
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: 1
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -551.522262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.522262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.793423 (E_RNA)
where:
Base-Base interactions energy: -388.849
where: short stacking energy: -150.978
Base-Backbone interact. energy: -0.026
local terms energy: -162.918397
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -557.853461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.853461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.019075 (E_RNA)
where:
Base-Base interactions energy: -396.979
where: short stacking energy: -150.613
Base-Backbone interact. energy: -0.576
local terms energy: -160.464032
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -35.307
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -49.703
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -537.373190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.373190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.515913 (E_RNA)
where:
Base-Base interactions energy: -384.789
where: short stacking energy: -149.806
Base-Backbone interact. energy: -0.040
local terms energy: -152.903463
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -25.615
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -46.443
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -515.568765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.568765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.764747 (E_RNA)
where:
Base-Base interactions energy: -366.176
where: short stacking energy: -135.394
Base-Backbone interact. energy: -0.655
local terms energy: -149.121505
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -22.099
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -42.638
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -510.637923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.637923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.861309 (E_RNA)
where:
Base-Base interactions energy: -365.960
where: short stacking energy: -130.407
Base-Backbone interact. energy: 0.770
local terms energy: -146.671005
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -515.550006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.550006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.505609 (E_RNA)
where:
Base-Base interactions energy: -370.311
where: short stacking energy: -144.337
Base-Backbone interact. energy: -0.034
local terms energy: -146.160149
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -31.150
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -498.697960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.697960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.312936 (E_RNA)
where:
Base-Base interactions energy: -362.006
where: short stacking energy: -135.765
Base-Backbone interact. energy: -0.359
local terms energy: -136.947536
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -24.668
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -40.531
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: 8
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -487.235027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.235027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.655070 (E_RNA)
where:
Base-Base interactions energy: -367.457
where: short stacking energy: -126.262
Base-Backbone interact. energy: 3.254
local terms energy: -124.452138
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -39.381
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -488.301536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.301536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.789587 (E_RNA)
where:
Base-Base interactions energy: -359.047
where: short stacking energy: -137.554
Base-Backbone interact. energy: -0.311
local terms energy: -130.377388
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -23.132
flat angles C4'-P-C4' energy: -19.959
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -560.119741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.119741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.517953 (E_RNA)
where:
Base-Base interactions energy: -399.424
where: short stacking energy: -157.890
Base-Backbone interact. energy: -0.001
local terms energy: -161.725545
where:
bonds (distance) C4'-P energy: -32.379
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -50.863
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -551.350676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.458768 (E_RNA)
where:
Base-Base interactions energy: -391.136
where: short stacking energy: -149.981
Base-Backbone interact. energy: -0.599
local terms energy: -159.723401
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -28.693
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -543.851775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.010337 (E_RNA)
where:
Base-Base interactions energy: -389.052
where: short stacking energy: -154.306
Base-Backbone interact. energy: -0.139
local terms energy: -154.819464
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -47.204
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: 118
Temperature: 1.050000
Total energy: -526.177333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.177333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.778694 (E_RNA)
where:
Base-Base interactions energy: -386.457
where: short stacking energy: -152.223
Base-Backbone interact. energy: -0.024
local terms energy: -140.297898
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -20.425
flat angles C4'-P-C4' energy: -24.724
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -46.702
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: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -521.774544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.774544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.849889 (E_RNA)
where:
Base-Base interactions energy: -383.376
where: short stacking energy: -145.420
Base-Backbone interact. energy: -0.002
local terms energy: -138.653303
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -529.571451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.571451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.687183 (E_RNA)
where:
Base-Base interactions energy: -385.488
where: short stacking energy: -146.540
Base-Backbone interact. energy: -0.001
local terms energy: -144.197732
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -48.044
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: 118
Temperature: 1.200000
Total energy: -512.190969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.190969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.569619 (E_RNA)
where:
Base-Base interactions energy: -364.871
where: short stacking energy: -136.047
Base-Backbone interact. energy: -0.006
local terms energy: -150.208048
where:
bonds (distance) C4'-P energy: -26.212
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -47.324
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -492.355666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.355666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.994449 (E_RNA)
where:
Base-Base interactions energy: -365.205
where: short stacking energy: -141.406
Base-Backbone interact. energy: 1.015
local terms energy: -128.804363
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -12.616
flat angles C4'-P-C4' energy: -33.739
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -42.070
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -493.020746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.020746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.316208 (E_RNA)
where:
Base-Base interactions energy: -359.465
where: short stacking energy: -134.915
Base-Backbone interact. energy: 0.155
local terms energy: -134.005671
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -40.456
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: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -470.012393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.012393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.867848 (E_RNA)
where:
Base-Base interactions energy: -351.302
where: short stacking energy: -119.446
Base-Backbone interact. energy: -2.736
local terms energy: -116.830249
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -27.949
flat angles P-C4'-P energy: -15.387
tors. eta vs tors. theta energy: -36.870
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -559.779334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.779334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.045792 (E_RNA)
where:
Base-Base interactions energy: -397.363
where: short stacking energy: -154.884
Base-Backbone interact. energy: 0.241
local terms energy: -162.923240
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -48.020
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -545.368215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.368215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.654225 (E_RNA)
where:
Base-Base interactions energy: -390.592
where: short stacking energy: -149.914
Base-Backbone interact. energy: -0.001
local terms energy: -155.114749
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -25.066
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -543.479091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.479091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.592794 (E_RNA)
where:
Base-Base interactions energy: -391.450
where: short stacking energy: -147.949
Base-Backbone interact. energy: -0.001
local terms energy: -152.141807
where:
bonds (distance) C4'-P energy: -26.769
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -45.234
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -528.566877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.566877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.159451 (E_RNA)
where:
Base-Base interactions energy: -386.477
where: short stacking energy: -152.302
Base-Backbone interact. energy: -0.283
local terms energy: -144.014538
where:
bonds (distance) C4'-P energy: -17.962
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -44.489
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -534.250174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.364168 (E_RNA)
where:
Base-Base interactions energy: -379.599
where: short stacking energy: -150.212
Base-Backbone interact. energy: -0.130
local terms energy: -154.642268
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -49.419
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -515.382560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.382560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.543817 (E_RNA)
where:
Base-Base interactions energy: -363.274
where: short stacking energy: -136.390
Base-Backbone interact. energy: -0.094
local terms energy: -152.176038
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -45.991
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: 6
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -520.231782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.231782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.753965 (E_RNA)
where:
Base-Base interactions energy: -377.195
where: short stacking energy: -146.104
Base-Backbone interact. energy: -0.002
local terms energy: -144.464682
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -507.440440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.440440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.152847 (E_RNA)
where:
Base-Base interactions energy: -373.028
where: short stacking energy: -146.401
Base-Backbone interact. energy: -0.002
local terms energy: -135.123285
where:
bonds (distance) C4'-P energy: -23.225
bonds (distance) P-C4' energy: -21.285
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -43.861
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: 3
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -484.341061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.341061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.770571 (E_RNA)
where:
Base-Base interactions energy: -349.842
where: short stacking energy: -124.616
Base-Backbone interact. energy: -0.002
local terms energy: -134.926145
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -26.209
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -40.695
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: 10, replica: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -454.061086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.061086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.617615 (E_RNA)
where:
Base-Base interactions energy: -328.722
where: short stacking energy: -128.672
Base-Backbone interact. energy: -0.429
local terms energy: -131.466022
where:
bonds (distance) C4'-P energy: -20.957
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -27.250
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -37.121
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -565.213794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.213794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.302579 (E_RNA)
where:
Base-Base interactions energy: -401.686
where: short stacking energy: -155.193
Base-Backbone interact. energy: -0.054
local terms energy: -163.562372
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -50.866
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -537.129754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.129754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.716352 (E_RNA)
where:
Base-Base interactions energy: -380.365
where: short stacking energy: -145.829
Base-Backbone interact. energy: -0.098
local terms energy: -158.011101
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -45.636
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -549.858382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.858382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.047569 (E_RNA)
where:
Base-Base interactions energy: -390.380
where: short stacking energy: -153.450
Base-Backbone interact. energy: -0.000
local terms energy: -159.666700
where:
bonds (distance) C4'-P energy: -30.549
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -47.724
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: 4
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -533.646884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.646884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.721178 (E_RNA)
where:
Base-Base interactions energy: -384.275
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.025
local terms energy: -150.421781
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -20.254
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -531.822265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.153703 (E_RNA)
where:
Base-Base interactions energy: -384.844
where: short stacking energy: -145.082
Base-Backbone interact. energy: -0.283
local terms energy: -147.026019
where:
bonds (distance) C4'-P energy: -20.868
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -20.888
tors. eta vs tors. theta energy: -46.861
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: 2
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -522.372805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.372805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.720435 (E_RNA)
where:
Base-Base interactions energy: -379.026
where: short stacking energy: -145.033
Base-Backbone interact. energy: -0.142
local terms energy: -143.552413
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -23.444
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -45.770
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -520.197099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.197099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.391924 (E_RNA)
where:
Base-Base interactions energy: -376.159
where: short stacking energy: -141.906
Base-Backbone interact. energy: -0.001
local terms energy: -144.232668
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -19.600
flat angles C4'-P-C4' energy: -31.892
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -45.872
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: 120
Temperature: 1.250000
Total energy: -492.561706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.561706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.776524 (E_RNA)
where:
Base-Base interactions energy: -362.754
where: short stacking energy: -140.688
Base-Backbone interact. energy: -0.924
local terms energy: -129.098494
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -19.577
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -40.031
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -508.316161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.316161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.457571 (E_RNA)
where:
Base-Base interactions energy: -358.069
where: short stacking energy: -124.497
Base-Backbone interact. energy: -0.165
local terms energy: -150.229151
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -46.434
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -423.282322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.282322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.346171 (E_RNA)
where:
Base-Base interactions energy: -305.000
where: short stacking energy: -110.427
Base-Backbone interact. energy: 0.611
local terms energy: -120.957160
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -23.494
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -34.454
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -564.326253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.326253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.756733 (E_RNA)
where:
Base-Base interactions energy: -395.267
where: short stacking energy: -155.793
Base-Backbone interact. energy: -0.001
local terms energy: -169.487953
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -32.864
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -50.789
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: 5
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -549.659079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.659079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.740592 (E_RNA)
where:
Base-Base interactions energy: -394.562
where: short stacking energy: -154.979
Base-Backbone interact. energy: -0.002
local terms energy: -155.176665
where:
bonds (distance) C4'-P energy: -22.927
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -25.293
tors. eta vs tors. theta energy: -48.927
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -540.410365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.410365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.543741 (E_RNA)
where:
Base-Base interactions energy: -387.144
where: short stacking energy: -148.907
Base-Backbone interact. energy: -0.289
local terms energy: -153.110007
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -531.539243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.539243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.831345 (E_RNA)
where:
Base-Base interactions energy: -387.988
where: short stacking energy: -143.816
Base-Backbone interact. energy: -0.003
local terms energy: -143.840358
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -46.619
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: 7
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -530.780749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.780749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.011176 (E_RNA)
where:
Base-Base interactions energy: -378.900
where: short stacking energy: -147.945
Base-Backbone interact. energy: -0.006
local terms energy: -152.104578
where:
bonds (distance) C4'-P energy: -26.112
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -46.450
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -527.628421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.628421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.182899 (E_RNA)
where:
Base-Base interactions energy: -381.010
where: short stacking energy: -145.714
Base-Backbone interact. energy: -0.027
local terms energy: -147.145281
where:
bonds (distance) C4'-P energy: -24.792
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -47.036
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: 2
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -507.572964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.572964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.009691 (E_RNA)
where:
Base-Base interactions energy: -366.580
where: short stacking energy: -138.840
Base-Backbone interact. energy: -0.092
local terms energy: -141.338242
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -43.910
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -497.078006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.078006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.364806 (E_RNA)
where:
Base-Base interactions energy: -361.376
where: short stacking energy: -144.355
Base-Backbone interact. energy: -0.004
local terms energy: -135.984557
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -47.174
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: 9, replica: 9
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -488.712506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.712506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.248438 (E_RNA)
where:
Base-Base interactions energy: -355.817
where: short stacking energy: -127.524
Base-Backbone interact. energy: -0.079
local terms energy: -133.352216
where:
bonds (distance) C4'-P energy: -18.948
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -23.787
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -439.395626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.395626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.310341 (E_RNA)
where:
Base-Base interactions energy: -307.455
where: short stacking energy: -110.809
Base-Backbone interact. energy: -0.311
local terms energy: -135.543555
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -37.965
Dist. restrs. and SS energy: 3.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -559.148162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.148162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.297671 (E_RNA)
where:
Base-Base interactions energy: -407.019
where: short stacking energy: -156.896
Base-Backbone interact. energy: -0.046
local terms energy: -152.233334
where:
bonds (distance) C4'-P energy: -29.494
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -27.205
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -46.519
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -553.721071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.721071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.088113 (E_RNA)
where:
Base-Base interactions energy: -389.675
where: short stacking energy: -153.118
Base-Backbone interact. energy: -0.008
local terms energy: -164.404549
where:
bonds (distance) C4'-P energy: -31.641
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -48.374
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -534.314631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.314631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.559017 (E_RNA)
where:
Base-Base interactions energy: -374.327
where: short stacking energy: -145.727
Base-Backbone interact. energy: 0.159
local terms energy: -160.391748
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -45.415
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: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -527.807499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.807499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.935508 (E_RNA)
where:
Base-Base interactions energy: -378.870
where: short stacking energy: -145.116
Base-Backbone interact. energy: -0.023
local terms energy: -149.042608
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -530.011389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.011389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.437045 (E_RNA)
where:
Base-Base interactions energy: -378.703
where: short stacking energy: -148.985
Base-Backbone interact. energy: -0.289
local terms energy: -151.598920
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -45.489
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -530.493471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.493471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.936978 (E_RNA)
where:
Base-Base interactions energy: -375.806
where: short stacking energy: -147.024
Base-Backbone interact. energy: -0.003
local terms energy: -155.230341
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -26.515
flat angles P-C4'-P energy: -28.143
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -501.983748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.983748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.290715 (E_RNA)
where:
Base-Base interactions energy: -363.633
where: short stacking energy: -138.142
Base-Backbone interact. energy: -0.032
local terms energy: -138.626000
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -39.674
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: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -487.944232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.944232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.443901 (E_RNA)
where:
Base-Base interactions energy: -340.535
where: short stacking energy: -132.526
Base-Backbone interact. energy: -0.016
local terms energy: -147.892192
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -41.276
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: 9
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -489.186891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.186891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.974790 (E_RNA)
where:
Base-Base interactions energy: -351.999
where: short stacking energy: -138.911
Base-Backbone interact. energy: -0.095
local terms energy: -137.881463
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -19.800
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -43.038
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: 10, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -476.654507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.654507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.839932 (E_RNA)
where:
Base-Base interactions energy: -350.572
where: short stacking energy: -124.247
Base-Backbone interact. energy: -0.007
local terms energy: -126.261022
where:
bonds (distance) C4'-P energy: -18.460
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -16.032
tors. eta vs tors. theta energy: -38.738
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: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -558.027853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.027853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.187341 (E_RNA)
where:
Base-Base interactions energy: -394.714
where: short stacking energy: -150.921
Base-Backbone interact. energy: -0.001
local terms energy: -163.473057
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -47.883
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: 123
Temperature: 0.950000
Total energy: -553.203220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.203220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.442616 (E_RNA)
where:
Base-Base interactions energy: -396.840
where: short stacking energy: -160.248
Base-Backbone interact. energy: -0.002
local terms energy: -156.600812
where:
bonds (distance) C4'-P energy: -22.430
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -48.735
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: 4
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -537.379719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.379719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.654314 (E_RNA)
where:
Base-Base interactions energy: -377.957
where: short stacking energy: -148.564
Base-Backbone interact. energy: -0.010
local terms energy: -160.396240
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -35.191
flat angles P-C4'-P energy: -26.043
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -535.826965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.826965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.969907 (E_RNA)
where:
Base-Base interactions energy: -397.327
where: short stacking energy: -149.826
Base-Backbone interact. energy: -0.001
local terms energy: -139.353164
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -21.351
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -47.746
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -520.773420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.773420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.140975 (E_RNA)
where:
Base-Base interactions energy: -376.868
where: short stacking energy: -149.867
Base-Backbone interact. energy: -0.285
local terms energy: -143.988041
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -41.386
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -517.118601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.118601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.377255 (E_RNA)
where:
Base-Base interactions energy: -375.344
where: short stacking energy: -150.109
Base-Backbone interact. energy: -0.005
local terms energy: -142.027707
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -44.664
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -513.408416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.408416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.827345 (E_RNA)
where:
Base-Base interactions energy: -370.760
where: short stacking energy: -139.822
Base-Backbone interact. energy: -0.494
local terms energy: -142.573820
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -42.749
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -510.341269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.341269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.568978 (E_RNA)
where:
Base-Base interactions energy: -363.005
where: short stacking energy: -144.200
Base-Backbone interact. energy: -0.005
local terms energy: -147.558748
where:
bonds (distance) C4'-P energy: -20.089
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -483.331531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.331531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.793770 (E_RNA)
where:
Base-Base interactions energy: -345.766
where: short stacking energy: -135.981
Base-Backbone interact. energy: -0.160
local terms energy: -137.868048
where:
bonds (distance) C4'-P energy: -22.364
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -40.898
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: 123
Temperature: 1.350000
Total energy: -503.592722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.085339 (E_RNA)
where:
Base-Base interactions energy: -373.559
where: short stacking energy: -141.180
Base-Backbone interact. energy: -0.041
local terms energy: -130.485243
where:
bonds (distance) C4'-P energy: -15.383
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -25.829
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -48.770
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -549.796110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.796110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.298093 (E_RNA)
where:
Base-Base interactions energy: -392.297
where: short stacking energy: -152.525
Base-Backbone interact. energy: -0.018
local terms energy: -157.982909
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -552.457216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.457216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.994584 (E_RNA)
where:
Base-Base interactions energy: -389.943
where: short stacking energy: -157.357
Base-Backbone interact. energy: -0.002
local terms energy: -164.132552
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -51.693
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -547.286215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.286215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.341650 (E_RNA)
where:
Base-Base interactions energy: -392.845
where: short stacking energy: -153.982
Base-Backbone interact. energy: -0.003
local terms energy: -154.493328
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -46.972
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -532.786790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.786790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.124797 (E_RNA)
where:
Base-Base interactions energy: -380.551
where: short stacking energy: -145.927
Base-Backbone interact. energy: -0.155
local terms energy: -152.418402
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -25.648
tors. eta vs tors. theta energy: -44.145
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: 7
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -533.070208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.070208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.715560 (E_RNA)
where:
Base-Base interactions energy: -377.037
where: short stacking energy: -143.754
Base-Backbone interact. energy: -0.001
local terms energy: -156.677100
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -43.888
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: 6, replica: 10
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -506.222208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.222208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.768812 (E_RNA)
where:
Base-Base interactions energy: -368.480
where: short stacking energy: -149.103
Base-Backbone interact. energy: 0.715
local terms energy: -139.003944
where:
bonds (distance) C4'-P energy: -15.107
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -25.706
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -499.448570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.448570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.728602 (E_RNA)
where:
Base-Base interactions energy: -374.304
where: short stacking energy: -138.167
Base-Backbone interact. energy: -0.006
local terms energy: -125.418190
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -24.002
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -43.952
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -517.082139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.082139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.481164 (E_RNA)
where:
Base-Base interactions energy: -375.649
where: short stacking energy: -148.892
Base-Backbone interact. energy: -0.008
local terms energy: -141.823832
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -44.826
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: 9, replica: 8
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -496.864904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.864904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.490290 (E_RNA)
where:
Base-Base interactions energy: -356.063
where: short stacking energy: -140.749
Base-Backbone interact. energy: -0.100
local terms energy: -141.327436
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -44.513
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: 124
Temperature: 1.350000
Total energy: -462.276647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.276647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.023800 (E_RNA)
where:
Base-Base interactions energy: -335.512
where: short stacking energy: -121.694
Base-Backbone interact. energy: -0.075
local terms energy: -129.623205
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -26.541
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -38.154
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -552.113722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.113722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.527859 (E_RNA)
where:
Base-Base interactions energy: -391.586
where: short stacking energy: -155.148
Base-Backbone interact. energy: -0.127
local terms energy: -160.814286
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -555.584561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.584561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.679470 (E_RNA)
where:
Base-Base interactions energy: -391.332
where: short stacking energy: -151.164
Base-Backbone interact. energy: -0.006
local terms energy: -164.341603
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -32.113
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -554.717699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.717699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.298181 (E_RNA)
where:
Base-Base interactions energy: -396.604
where: short stacking energy: -150.067
Base-Backbone interact. energy: 0.094
local terms energy: -158.787845
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -50.658
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: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -527.179515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.179515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.480064 (E_RNA)
where:
Base-Base interactions energy: -375.645
where: short stacking energy: -146.811
Base-Backbone interact. energy: -0.347
local terms energy: -151.487652
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -44.514
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: 125
Temperature: 1.100000
Total energy: -529.096973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.096973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.347369 (E_RNA)
where:
Base-Base interactions energy: -382.463
where: short stacking energy: -151.738
Base-Backbone interact. energy: -0.008
local terms energy: -146.876660
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -27.072
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -47.384
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -524.295132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.295132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.743781 (E_RNA)
where:
Base-Base interactions energy: -376.275
where: short stacking energy: -146.140
Base-Backbone interact. energy: -0.007
local terms energy: -148.462626
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -19.230
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -51.115
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: 7, replica: 9
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -509.245719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.245719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.199890 (E_RNA)
where:
Base-Base interactions energy: -369.055
where: short stacking energy: -130.977
Base-Backbone interact. energy: -0.001
local terms energy: -141.143473
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -43.498
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -500.810120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.810120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.420158 (E_RNA)
where:
Base-Base interactions energy: -363.246
where: short stacking energy: -137.213
Base-Backbone interact. energy: -0.428
local terms energy: -137.745791
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -12.583
tors. eta vs tors. theta energy: -44.719
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -489.624070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.624070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.968793 (E_RNA)
where:
Base-Base interactions energy: -361.053
where: short stacking energy: -137.878
Base-Backbone interact. energy: -0.088
local terms energy: -128.827340
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -23.072
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -42.108
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: 2
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -464.539298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.539298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.932992 (E_RNA)
where:
Base-Base interactions energy: -344.083
where: short stacking energy: -120.048
Base-Backbone interact. energy: -0.278
local terms energy: -120.571952
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -19.148
flat angles C4'-P-C4' energy: -19.383
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -40.170
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: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -559.456420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.456420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.639009 (E_RNA)
where:
Base-Base interactions energy: -397.623
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.045
local terms energy: -161.970595
where:
bonds (distance) C4'-P energy: -32.448
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -27.473
tors. eta vs tors. theta energy: -46.490
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -546.562508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.562508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.648396 (E_RNA)
where:
Base-Base interactions energy: -384.264
where: short stacking energy: -146.872
Base-Backbone interact. energy: -0.002
local terms energy: -162.381860
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -33.919
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -46.938
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -544.585541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.585541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.860649 (E_RNA)
where:
Base-Base interactions energy: -388.243
where: short stacking energy: -152.551
Base-Backbone interact. energy: -0.612
local terms energy: -156.006287
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -33.933
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -46.418
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: 1
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -533.043157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.043157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.369580 (E_RNA)
where:
Base-Base interactions energy: -380.587
where: short stacking energy: -150.741
Base-Backbone interact. energy: -0.122
local terms energy: -152.816815
where:
bonds (distance) C4'-P energy: -22.007
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -534.479149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.479149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.673979 (E_RNA)
where:
Base-Base interactions energy: -383.559
where: short stacking energy: -149.388
Base-Backbone interact. energy: -0.132
local terms energy: -150.982533
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -43.708
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -514.980534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.980534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.642487 (E_RNA)
where:
Base-Base interactions energy: -370.834
where: short stacking energy: -141.023
Base-Backbone interact. energy: 0.733
local terms energy: -145.540853
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -22.255
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -515.290658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.290658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.567466 (E_RNA)
where:
Base-Base interactions energy: -380.315
where: short stacking energy: -151.280
Base-Backbone interact. energy: 0.783
local terms energy: -136.034815
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -22.550
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -505.946375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.946375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.186251 (E_RNA)
where:
Base-Base interactions energy: -367.294
where: short stacking energy: -134.970
Base-Backbone interact. energy: -0.034
local terms energy: -138.858466
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -43.938
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -470.496766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.496766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.001461 (E_RNA)
where:
Base-Base interactions energy: -345.433
where: short stacking energy: -125.611
Base-Backbone interact. energy: -0.481
local terms energy: -125.087569
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -20.590
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -37.649
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -495.472879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.472879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.386503 (E_RNA)
where:
Base-Base interactions energy: -360.150
where: short stacking energy: -133.468
Base-Backbone interact. energy: 0.575
local terms energy: -136.811767
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -22.617
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -46.428
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: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -558.077951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.077951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.657044 (E_RNA)
where:
Base-Base interactions energy: -392.435
where: short stacking energy: -152.638
Base-Backbone interact. energy: -0.162
local terms energy: -166.348527
where:
bonds (distance) C4'-P energy: -31.993
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -30.660
flat angles P-C4'-P energy: -29.186
tors. eta vs tors. theta energy: -45.727
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -556.552773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.552773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.648804 (E_RNA)
where:
Base-Base interactions energy: -395.583
where: short stacking energy: -159.231
Base-Backbone interact. energy: -0.280
local terms energy: -160.839342
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -33.990
flat angles P-C4'-P energy: -25.024
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -551.319423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.319423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.727935 (E_RNA)
where:
Base-Base interactions energy: -396.211
where: short stacking energy: -154.295
Base-Backbone interact. energy: -0.004
local terms energy: -156.089404
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 0.409 (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: 127
Temperature: 1.050000
Total energy: -538.847811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.847811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.108456 (E_RNA)
where:
Base-Base interactions energy: -395.695
where: short stacking energy: -157.158
Base-Backbone interact. energy: -0.001
local terms energy: -143.412167
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -536.648202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.648202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.745263 (E_RNA)
where:
Base-Base interactions energy: -373.743
where: short stacking energy: -144.574
Base-Backbone interact. energy: -0.125
local terms energy: -162.877172
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -36.577
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -44.487
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -504.481536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.481536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.133329 (E_RNA)
where:
Base-Base interactions energy: -363.778
where: short stacking energy: -143.660
Base-Backbone interact. energy: -0.068
local terms energy: -142.198238
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -46.077
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -512.909865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.988979 (E_RNA)
where:
Base-Base interactions energy: -361.793
where: short stacking energy: -138.242
Base-Backbone interact. energy: -0.003
local terms energy: -151.192353
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -45.840
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -492.415677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.415677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.858949 (E_RNA)
where:
Base-Base interactions energy: -357.639
where: short stacking energy: -133.760
Base-Backbone interact. energy: -0.116
local terms energy: -135.103551
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -23.984
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -39.476
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -503.509605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.509605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.179820 (E_RNA)
where:
Base-Base interactions energy: -365.348
where: short stacking energy: -140.901
Base-Backbone interact. energy: -0.295
local terms energy: -138.536401
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -45.629
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: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -481.002381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.002381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.731275 (E_RNA)
where:
Base-Base interactions energy: -353.012
where: short stacking energy: -134.717
Base-Backbone interact. energy: -0.481
local terms energy: -128.238594
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -9.492
tors. eta vs tors. theta energy: -42.503
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -560.144559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.144559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.162269 (E_RNA)
where:
Base-Base interactions energy: -402.025
where: short stacking energy: -157.343
Base-Backbone interact. energy: -0.002
local terms energy: -158.135280
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -47.522
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -541.593418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.593418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.835534 (E_RNA)
where:
Base-Base interactions energy: -386.787
where: short stacking energy: -144.583
Base-Backbone interact. energy: -0.073
local terms energy: -154.975739
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -33.413
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -44.530
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: 7
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -556.137351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.137351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.699676 (E_RNA)
where:
Base-Base interactions energy: -398.763
where: short stacking energy: -155.523
Base-Backbone interact. energy: -0.613
local terms energy: -157.323473
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -49.798
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: 4, replica: 4
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -530.982869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.982869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.610162 (E_RNA)
where:
Base-Base interactions energy: -369.001
where: short stacking energy: -144.503
Base-Backbone interact. energy: -0.007
local terms energy: -162.602568
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -31.358
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -25.606
tors. eta vs tors. theta energy: -44.897
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: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -520.024471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.024471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.387742 (E_RNA)
where:
Base-Base interactions energy: -376.789
where: short stacking energy: -140.649
Base-Backbone interact. energy: -0.034
local terms energy: -143.564729
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -41.674
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: 1
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -525.521495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.521495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.657705 (E_RNA)
where:
Base-Base interactions energy: -382.618
where: short stacking energy: -142.320
Base-Backbone interact. energy: -0.003
local terms energy: -144.194314
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -22.032
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -49.397
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -537.768529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.472593 (E_RNA)
where:
Base-Base interactions energy: -392.441
where: short stacking energy: -155.007
Base-Backbone interact. energy: -0.173
local terms energy: -145.858693
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -19.755
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -46.126
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -490.307248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.307248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.668570 (E_RNA)
where:
Base-Base interactions energy: -355.012
where: short stacking energy: -135.706
Base-Backbone interact. energy: -0.260
local terms energy: -135.396371
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -23.392
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -43.143
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: 9, replica: 9
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -496.689752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.689752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.584688 (E_RNA)
where:
Base-Base interactions energy: -371.306
where: short stacking energy: -146.038
Base-Backbone interact. energy: -0.081
local terms energy: -126.198232
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -21.440
flat angles P-C4'-P energy: -15.548
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -498.977126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.977126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.225708 (E_RNA)
where:
Base-Base interactions energy: -350.731
where: short stacking energy: -135.433
Base-Backbone interact. energy: -0.001
local terms energy: -148.494023
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -12.745
tors. eta vs tors. theta energy: -44.503
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: 1, replica: 6
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -556.855168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.855168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.408196 (E_RNA)
where:
Base-Base interactions energy: -399.180
where: short stacking energy: -150.819
Base-Backbone interact. energy: -0.001
local terms energy: -159.169768
where:
bonds (distance) C4'-P energy: -29.225
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -48.297
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -552.092995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.092995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.199035 (E_RNA)
where:
Base-Base interactions energy: -399.798
where: short stacking energy: -156.661
Base-Backbone interact. energy: -0.032
local terms energy: -152.369238
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -46.032
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -546.666236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.666236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.775801 (E_RNA)
where:
Base-Base interactions energy: -383.179
where: short stacking energy: -147.958
Base-Backbone interact. energy: -0.049
local terms energy: -165.278119
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -26.090
tors. eta vs tors. theta energy: -50.480
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -525.544761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.544761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.731051 (E_RNA)
where:
Base-Base interactions energy: -373.907
where: short stacking energy: -145.033
Base-Backbone interact. energy: -0.035
local terms energy: -151.788721
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -45.025
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -522.012940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.012940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.878295 (E_RNA)
where:
Base-Base interactions energy: -366.235
where: short stacking energy: -145.980
Base-Backbone interact. energy: -0.321
local terms energy: -156.322706
where:
bonds (distance) C4'-P energy: -28.121
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -47.097
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: 6, replica: 8
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -521.774768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.774768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.968021 (E_RNA)
where:
Base-Base interactions energy: -369.263
where: short stacking energy: -144.967
Base-Backbone interact. energy: -0.001
local terms energy: -152.703270
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -45.677
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -516.593589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.593589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.861887 (E_RNA)
where:
Base-Base interactions energy: -380.253
where: short stacking energy: -141.108
Base-Backbone interact. energy: 0.062
local terms energy: -136.671129
where:
bonds (distance) C4'-P energy: -15.980
bonds (distance) P-C4' energy: -23.269
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -501.530478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.530478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.771531 (E_RNA)
where:
Base-Base interactions energy: -363.002
where: short stacking energy: -137.423
Base-Backbone interact. energy: 0.797
local terms energy: -139.625707
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -27.770
flat angles P-C4'-P energy: -16.913
tors. eta vs tors. theta energy: -42.905
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -490.731289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.731289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.313043 (E_RNA)
where:
Base-Base interactions energy: -356.991
where: short stacking energy: -137.326
Base-Backbone interact. energy: -0.010
local terms energy: -134.311285
where:
bonds (distance) C4'-P energy: -19.887
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -42.754
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: 10, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -493.197287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.197287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.702303 (E_RNA)
where:
Base-Base interactions energy: -354.379
where: short stacking energy: -135.077
Base-Backbone interact. energy: 0.722
local terms energy: -141.045062
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -43.319
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -558.361457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.361457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.558267 (E_RNA)
where:
Base-Base interactions energy: -395.293
where: short stacking energy: -146.873
Base-Backbone interact. energy: -0.006
local terms energy: -163.259102
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -30.974
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -548.014240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.014240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.175456 (E_RNA)
where:
Base-Base interactions energy: -385.912
where: short stacking energy: -146.719
Base-Backbone interact. energy: -0.246
local terms energy: -162.017890
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -27.122
tors. eta vs tors. theta energy: -48.227
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: 130
Temperature: 1.000000
Total energy: -546.611957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.611957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.217485 (E_RNA)
where:
Base-Base interactions energy: -396.887
where: short stacking energy: -156.108
Base-Backbone interact. energy: -0.043
local terms energy: -150.288312
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -22.784
tors. eta vs tors. theta energy: -48.324
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: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -533.683388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.683388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.298365 (E_RNA)
where:
Base-Base interactions energy: -376.827
where: short stacking energy: -147.244
Base-Backbone interact. energy: -0.004
local terms energy: -157.468103
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -530.849204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.849204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.140524 (E_RNA)
where:
Base-Base interactions energy: -374.532
where: short stacking energy: -140.557
Base-Backbone interact. energy: -0.012
local terms energy: -156.596419
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -45.639
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -524.565629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.565629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.870508 (E_RNA)
where:
Base-Base interactions energy: -378.139
where: short stacking energy: -140.866
Base-Backbone interact. energy: -0.027
local terms energy: -147.210568
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -47.149
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -506.596555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.596555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.736878 (E_RNA)
where:
Base-Base interactions energy: -364.870
where: short stacking energy: -139.900
Base-Backbone interact. energy: -0.002
local terms energy: -142.864991
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -20.991
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -47.747
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -493.430136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.430136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.671486 (E_RNA)
where:
Base-Base interactions energy: -362.073
where: short stacking energy: -138.073
Base-Backbone interact. energy: 2.189
local terms energy: -134.159660
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -20.090
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -44.540
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -492.329327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.329327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.413868 (E_RNA)
where:
Base-Base interactions energy: -361.355
where: short stacking energy: -137.994
Base-Backbone interact. energy: -0.307
local terms energy: -130.752234
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -38.003
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -485.746065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.746065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.974345 (E_RNA)
where:
Base-Base interactions energy: -344.701
where: short stacking energy: -137.785
Base-Backbone interact. energy: -0.295
local terms energy: -141.978969
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -44.671
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: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -555.365473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.365473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.613242 (E_RNA)
where:
Base-Base interactions energy: -395.582
where: short stacking energy: -162.986
Base-Backbone interact. energy: -0.010
local terms energy: -160.020727
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -48.726
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -554.949589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.949589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.123916 (E_RNA)
where:
Base-Base interactions energy: -396.919
where: short stacking energy: -149.149
Base-Backbone interact. energy: -0.303
local terms energy: -157.902103
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -45.170
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: 131
Temperature: 1.000000
Total energy: -545.848013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.848013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.136385 (E_RNA)
where:
Base-Base interactions energy: -389.754
where: short stacking energy: -152.648
Base-Backbone interact. energy: -0.327
local terms energy: -156.054865
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -24.266
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -537.052436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.052436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.126069 (E_RNA)
where:
Base-Base interactions energy: -390.727
where: short stacking energy: -151.873
Base-Backbone interact. energy: -0.104
local terms energy: -146.295143
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -46.127
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -528.798516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.798516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.968001 (E_RNA)
where:
Base-Base interactions energy: -379.676
where: short stacking energy: -149.260
Base-Backbone interact. energy: -0.023
local terms energy: -150.152028
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -23.386
flat angles C4'-P-C4' energy: -30.226
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -49.695
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -523.526273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.526273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.842880 (E_RNA)
where:
Base-Base interactions energy: -371.871
where: short stacking energy: -140.527
Base-Backbone interact. energy: -0.001
local terms energy: -151.970474
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -48.506
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: 2
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -499.188569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.188569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.484389 (E_RNA)
where:
Base-Base interactions energy: -370.743
where: short stacking energy: -141.463
Base-Backbone interact. energy: -0.668
local terms energy: -128.073625
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -17.401
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -39.779
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: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -499.390067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.390067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.500866 (E_RNA)
where:
Base-Base interactions energy: -357.930
where: short stacking energy: -141.543
Base-Backbone interact. energy: -0.032
local terms energy: -141.538745
where:
bonds (distance) C4'-P energy: -21.200
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -45.148
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: 1
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -478.795238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.795238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.220960 (E_RNA)
where:
Base-Base interactions energy: -347.234
where: short stacking energy: -140.488
Base-Backbone interact. energy: -0.006
local terms energy: -132.634101
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -24.504
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -43.158
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -484.282748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.782997 (E_RNA)
where:
Base-Base interactions energy: -342.062
where: short stacking energy: -123.754
Base-Backbone interact. energy: 0.307
local terms energy: -143.027957
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -39.754
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: 5
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -543.335740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.335740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.896283 (E_RNA)
where:
Base-Base interactions energy: -384.971
where: short stacking energy: -147.780
Base-Backbone interact. energy: -0.180
local terms energy: -158.745359
where:
bonds (distance) C4'-P energy: -27.210
bonds (distance) P-C4' energy: -28.568
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -45.452
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: 2, replica: 7
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -552.110365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.348326 (E_RNA)
where:
Base-Base interactions energy: -391.591
where: short stacking energy: -154.798
Base-Backbone interact. energy: -0.003
local terms energy: -160.754481
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -28.848
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -46.534
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: 132
Temperature: 1.000000
Total energy: -539.415962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.415962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.663096 (E_RNA)
where:
Base-Base interactions energy: -388.812
where: short stacking energy: -150.202
Base-Backbone interact. energy: -0.002
local terms energy: -150.848963
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -22.705
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -49.601
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -532.462526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.462526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.595818 (E_RNA)
where:
Base-Base interactions energy: -378.839
where: short stacking energy: -146.321
Base-Backbone interact. energy: -0.001
local terms energy: -153.755464
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -46.548
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -529.065747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.065747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.231010 (E_RNA)
where:
Base-Base interactions energy: -381.601
where: short stacking energy: -145.370
Base-Backbone interact. energy: -0.282
local terms energy: -147.467086
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -20.907
tors. eta vs tors. theta energy: -47.856
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -519.072768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.072768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.458547 (E_RNA)
where:
Base-Base interactions energy: -373.924
where: short stacking energy: -147.370
Base-Backbone interact. energy: 1.217
local terms energy: -146.750649
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -14.315
tors. eta vs tors. theta energy: -48.900
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: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -514.404716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.404716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.774912 (E_RNA)
where:
Base-Base interactions energy: -374.902
where: short stacking energy: -148.890
Base-Backbone interact. energy: -0.024
local terms energy: -139.848470
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -41.314
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: 132
Temperature: 1.250000
Total energy: -494.737616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.737616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.088688 (E_RNA)
where:
Base-Base interactions energy: -357.495
where: short stacking energy: -134.913
Base-Backbone interact. energy: -0.034
local terms energy: -137.560054
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -39.874
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -496.653888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.653888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.872887 (E_RNA)
where:
Base-Base interactions energy: -365.164
where: short stacking energy: -141.221
Base-Backbone interact. energy: -0.036
local terms energy: -131.672944
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -45.453
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -491.894391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.894391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.674263 (E_RNA)
where:
Base-Base interactions energy: -350.787
where: short stacking energy: -132.391
Base-Backbone interact. energy: -0.095
local terms energy: -141.792213
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -31.380
flat angles C4'-P-C4' energy: -24.462
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -41.408
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: 1, replica: 5
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -552.840331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.840331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.770707 (E_RNA)
where:
Base-Base interactions energy: -399.884
where: short stacking energy: -153.039
Base-Backbone interact. energy: -0.128
local terms energy: -154.627351
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -47.602
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -553.794439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.794439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.380546 (E_RNA)
where:
Base-Base interactions energy: -388.920
where: short stacking energy: -153.421
Base-Backbone interact. energy: -0.003
local terms energy: -165.547613
where:
bonds (distance) C4'-P energy: -31.996
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -49.333
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -543.538918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.538918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.796860 (E_RNA)
where:
Base-Base interactions energy: -394.990
where: short stacking energy: -153.734
Base-Backbone interact. energy: -0.617
local terms energy: -148.930512
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -529.283844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.283844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.503638 (E_RNA)
where:
Base-Base interactions energy: -376.770
where: short stacking energy: -139.322
Base-Backbone interact. energy: -0.006
local terms energy: -152.727700
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -46.109
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -525.304894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.304894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.574261 (E_RNA)
where:
Base-Base interactions energy: -389.989
where: short stacking energy: -150.436
Base-Backbone interact. energy: -0.041
local terms energy: -136.792066
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -44.883
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -523.328551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.328551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.541001 (E_RNA)
where:
Base-Base interactions energy: -385.829
where: short stacking energy: -151.205
Base-Backbone interact. energy: -0.001
local terms energy: -137.710328
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -46.528
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -508.818230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.818230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.380307 (E_RNA)
where:
Base-Base interactions energy: -369.650
where: short stacking energy: -131.424
Base-Backbone interact. energy: -0.703
local terms energy: -139.228152
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -43.832
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -502.455836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.455836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.455797 (E_RNA)
where:
Base-Base interactions energy: -369.575
where: short stacking energy: -140.907
Base-Backbone interact. energy: -0.149
local terms energy: -133.732015
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -22.817
flat angles C4'-P-C4' energy: -24.954
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -43.110
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -478.213338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.446925 (E_RNA)
where:
Base-Base interactions energy: -347.109
where: short stacking energy: -131.575
Base-Backbone interact. energy: 0.494
local terms energy: -131.831608
where:
bonds (distance) C4'-P energy: -6.606
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -43.684
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: 1
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -469.401219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.401219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.533187 (E_RNA)
where:
Base-Base interactions energy: -337.826
where: short stacking energy: -130.538
Base-Backbone interact. energy: 0.859
local terms energy: -135.047544
where:
bonds (distance) C4'-P energy: -20.706
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -40.253
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -564.089754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.089754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.113778 (E_RNA)
where:
Base-Base interactions energy: -399.283
where: short stacking energy: -147.949
Base-Backbone interact. energy: -0.001
local terms energy: -165.830111
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -50.883
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -553.099851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.099851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.288284 (E_RNA)
where:
Base-Base interactions energy: -391.271
where: short stacking energy: -149.295
Base-Backbone interact. energy: -0.222
local terms energy: -161.794597
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -47.952
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -548.429234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.625306 (E_RNA)
where:
Base-Base interactions energy: -399.657
where: short stacking energy: -156.511
Base-Backbone interact. energy: -0.001
local terms energy: -148.967374
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -48.134
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -531.379020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.379020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.598590 (E_RNA)
where:
Base-Base interactions energy: -383.782
where: short stacking energy: -143.601
Base-Backbone interact. energy: -0.075
local terms energy: -147.741383
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -46.807
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -534.123822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.123822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.286082 (E_RNA)
where:
Base-Base interactions energy: -384.732
where: short stacking energy: -144.995
Base-Backbone interact. energy: -0.004
local terms energy: -149.550272
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -517.030460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.030460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.265822 (E_RNA)
where:
Base-Base interactions energy: -375.781
where: short stacking energy: -139.663
Base-Backbone interact. energy: -0.006
local terms energy: -141.544262
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -19.059
tors. eta vs tors. theta energy: -44.485
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -535.150151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.150151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.473465 (E_RNA)
where:
Base-Base interactions energy: -385.854
where: short stacking energy: -152.114
Base-Backbone interact. energy: -0.044
local terms energy: -149.576123
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -25.740
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -48.635
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: 8
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -503.508185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.508185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.750411 (E_RNA)
where:
Base-Base interactions energy: -360.903
where: short stacking energy: -132.976
Base-Backbone interact. energy: -0.028
local terms energy: -145.386568
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -20.295
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -43.951
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -486.306995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.306995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.952709 (E_RNA)
where:
Base-Base interactions energy: -352.632
where: short stacking energy: -133.614
Base-Backbone interact. energy: -0.194
local terms energy: -134.126873
where:
bonds (distance) C4'-P energy: -22.291
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -27.008
flat angles P-C4'-P energy: -17.075
tors. eta vs tors. theta energy: -38.251
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -473.827772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.827772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.268003 (E_RNA)
where:
Base-Base interactions energy: -348.450
where: short stacking energy: -121.397
Base-Backbone interact. energy: -0.038
local terms energy: -125.780200
where:
bonds (distance) C4'-P energy: -13.729
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -24.856
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -40.824
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: 6
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -559.768350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.768350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.532783 (E_RNA)
where:
Base-Base interactions energy: -396.850
where: short stacking energy: -157.389
Base-Backbone interact. energy: -0.279
local terms energy: -164.690852
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -33.768
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -547.548614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.548614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.740211 (E_RNA)
where:
Base-Base interactions energy: -387.299
where: short stacking energy: -150.790
Base-Backbone interact. energy: -0.140
local terms energy: -160.300846
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -47.307
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: 4
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -541.789382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.789382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.106304 (E_RNA)
where:
Base-Base interactions energy: -389.578
where: short stacking energy: -154.804
Base-Backbone interact. energy: -0.125
local terms energy: -152.403835
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -48.164
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -536.534633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.534633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.760920 (E_RNA)
where:
Base-Base interactions energy: -388.634
where: short stacking energy: -149.995
Base-Backbone interact. energy: -0.001
local terms energy: -148.606907
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -535.791937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.791937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.109294 (E_RNA)
where:
Base-Base interactions energy: -386.141
where: short stacking energy: -151.032
Base-Backbone interact. energy: -0.124
local terms energy: -150.843665
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -46.732
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -519.097762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.097762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.314503 (E_RNA)
where:
Base-Base interactions energy: -382.180
where: short stacking energy: -147.307
Base-Backbone interact. energy: -0.097
local terms energy: -137.037306
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -21.385
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -17.927
tors. eta vs tors. theta energy: -46.393
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: 10
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -513.338020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.338020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.766883 (E_RNA)
where:
Base-Base interactions energy: -374.768
where: short stacking energy: -145.867
Base-Backbone interact. energy: -0.011
local terms energy: -140.291409
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -26.623
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -44.864
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -504.675055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.675055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.533399 (E_RNA)
where:
Base-Base interactions energy: -359.824
where: short stacking energy: -132.704
Base-Backbone interact. energy: -0.123
local terms energy: -146.586373
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -47.676
Dist. restrs. and SS energy: 1.858 (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: 1
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -448.406631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.406631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.756988 (E_RNA)
where:
Base-Base interactions energy: -321.951
where: short stacking energy: -113.857
Base-Backbone interact. energy: -0.026
local terms energy: -126.793298
where:
bonds (distance) C4'-P energy: -16.339
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -34.289
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -475.367520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.367520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.689516 (E_RNA)
where:
Base-Base interactions energy: -357.209
where: short stacking energy: -128.483
Base-Backbone interact. energy: -0.636
local terms energy: -119.784974
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -25.032
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -40.790
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -563.997360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.997360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.183335 (E_RNA)
where:
Base-Base interactions energy: -398.547
where: short stacking energy: -157.935
Base-Backbone interact. energy: -0.004
local terms energy: -166.670836
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -541.345984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.345984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.390458 (E_RNA)
where:
Base-Base interactions energy: -388.029
where: short stacking energy: -142.023
Base-Backbone interact. energy: -0.022
local terms energy: -153.834678
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -540.594205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.594205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.851336 (E_RNA)
where:
Base-Base interactions energy: -394.638
where: short stacking energy: -152.535
Base-Backbone interact. energy: -0.001
local terms energy: -146.212651
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -44.296
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: 4
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -533.214898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.214898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.589818 (E_RNA)
where:
Base-Base interactions energy: -389.502
where: short stacking energy: -154.740
Base-Backbone interact. energy: -0.001
local terms energy: -144.086408
where:
bonds (distance) C4'-P energy: -13.398
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -49.396
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -532.626327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.626327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.904141 (E_RNA)
where:
Base-Base interactions energy: -384.637
where: short stacking energy: -153.288
Base-Backbone interact. energy: -0.001
local terms energy: -148.265999
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -47.108
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: 9
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -510.698724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.698724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.498196 (E_RNA)
where:
Base-Base interactions energy: -365.378
where: short stacking energy: -141.658
Base-Backbone interact. energy: -0.005
local terms energy: -146.753433
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -517.617356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.038466 (E_RNA)
where:
Base-Base interactions energy: -372.906
where: short stacking energy: -142.285
Base-Backbone interact. energy: 1.512
local terms energy: -148.254080
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -511.184099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.781374 (E_RNA)
where:
Base-Base interactions energy: -365.396
where: short stacking energy: -142.442
Base-Backbone interact. energy: -0.138
local terms energy: -146.247296
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -27.112
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -44.141
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: 9, replica: 2
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -485.312010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.312010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.874090 (E_RNA)
where:
Base-Base interactions energy: -345.253
where: short stacking energy: -137.528
Base-Backbone interact. energy: -0.284
local terms energy: -140.612958
where:
bonds (distance) C4'-P energy: -20.947
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -41.375
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -435.458111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.458111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.758886 (E_RNA)
where:
Base-Base interactions energy: -312.954
where: short stacking energy: -114.734
Base-Backbone interact. energy: 4.068
local terms energy: -127.872944
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -30.727
flat angles C4'-P-C4' energy: -22.009
flat angles P-C4'-P energy: -11.995
tors. eta vs tors. theta energy: -33.960
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -568.578151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.578151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.922587 (E_RNA)
where:
Base-Base interactions energy: -404.275
where: short stacking energy: -159.427
Base-Backbone interact. energy: -0.157
local terms energy: -164.530549
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -50.751
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -526.010798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.010798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.408367 (E_RNA)
where:
Base-Base interactions energy: -382.445
where: short stacking energy: -145.778
Base-Backbone interact. energy: -0.422
local terms energy: -144.541686
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -43.879
Dist. restrs. and SS energy: 1.398 (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: 7
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -540.928677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.928677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.148744 (E_RNA)
where:
Base-Base interactions energy: -384.770
where: short stacking energy: -145.274
Base-Backbone interact. energy: -0.004
local terms energy: -156.375620
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -47.517
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -533.767876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.767876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.877079 (E_RNA)
where:
Base-Base interactions energy: -392.648
where: short stacking energy: -151.047
Base-Backbone interact. energy: -0.041
local terms energy: -141.188060
where:
bonds (distance) C4'-P energy: -22.192
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -26.265
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -45.279
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: 4
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -536.419777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.419777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.495424 (E_RNA)
where:
Base-Base interactions energy: -382.171
where: short stacking energy: -150.904
Base-Backbone interact. energy: -0.004
local terms energy: -154.320147
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -48.384
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -523.434024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.434024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.493857 (E_RNA)
where:
Base-Base interactions energy: -383.303
where: short stacking energy: -148.419
Base-Backbone interact. energy: -0.016
local terms energy: -140.174688
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -45.837
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: 7, replica: 9
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -505.052731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.052731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.295942 (E_RNA)
where:
Base-Base interactions energy: -359.430
where: short stacking energy: -127.435
Base-Backbone interact. energy: -0.164
local terms energy: -147.504768
where:
bonds (distance) C4'-P energy: -30.101
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -504.271390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.271390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.283317 (E_RNA)
where:
Base-Base interactions energy: -365.038
where: short stacking energy: -148.393
Base-Backbone interact. energy: -0.022
local terms energy: -142.814784
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -22.997
flat angles C4'-P-C4' energy: -22.373
flat angles P-C4'-P energy: -25.385
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -478.584184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.584184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.699599 (E_RNA)
where:
Base-Base interactions energy: -346.327
where: short stacking energy: -127.553
Base-Backbone interact. energy: -0.171
local terms energy: -132.201249
where:
bonds (distance) C4'-P energy: -18.202
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -27.171
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -43.615
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -464.305897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.305897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.262301 (E_RNA)
where:
Base-Base interactions energy: -342.599
where: short stacking energy: -128.414
Base-Backbone interact. energy: -0.000
local terms energy: -122.662837
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -27.653
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -42.521
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -558.193645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.193645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.528534 (E_RNA)
where:
Base-Base interactions energy: -400.494
where: short stacking energy: -162.319
Base-Backbone interact. energy: -0.211
local terms energy: -157.823724
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -52.351
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: 2, replica: 5
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -540.755761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.755761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.876603 (E_RNA)
where:
Base-Base interactions energy: -377.412
where: short stacking energy: -145.139
Base-Backbone interact. energy: -0.036
local terms energy: -163.428398
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -27.905
tors. eta vs tors. theta energy: -45.438
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -541.270115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.270115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.540967 (E_RNA)
where:
Base-Base interactions energy: -387.984
where: short stacking energy: -150.697
Base-Backbone interact. energy: -0.418
local terms energy: -153.138944
where:
bonds (distance) C4'-P energy: -31.912
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -45.589
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -531.310892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.310892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.562187 (E_RNA)
where:
Base-Base interactions energy: -381.711
where: short stacking energy: -149.841
Base-Backbone interact. energy: -0.008
local terms energy: -149.843603
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -47.491
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: 4
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -522.892925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.892925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.676320 (E_RNA)
where:
Base-Base interactions energy: -373.391
where: short stacking energy: -148.256
Base-Backbone interact. energy: -0.247
local terms energy: -150.038274
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -26.271
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -46.824
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: 6, replica: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -518.361545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.361545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.531760 (E_RNA)
where:
Base-Base interactions energy: -371.401
where: short stacking energy: -143.718
Base-Backbone interact. energy: -0.299
local terms energy: -146.831699
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -44.479
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -514.619884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.619884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.687230 (E_RNA)
where:
Base-Base interactions energy: -376.023
where: short stacking energy: -144.070
Base-Backbone interact. energy: -0.591
local terms energy: -139.244713
where:
bonds (distance) C4'-P energy: -20.490
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -44.843
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -506.679042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.679042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.137878 (E_RNA)
where:
Base-Base interactions energy: -368.745
where: short stacking energy: -140.632
Base-Backbone interact. energy: -0.037
local terms energy: -138.356045
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -12.049
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -45.450
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: 1
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -483.771862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.771862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.020113 (E_RNA)
where:
Base-Base interactions energy: -354.933
where: short stacking energy: -139.912
Base-Backbone interact. energy: -0.034
local terms energy: -129.053560
where:
bonds (distance) C4'-P energy: -11.874
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -23.724
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -482.668036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.668036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.187300 (E_RNA)
where:
Base-Base interactions energy: -354.873
where: short stacking energy: -137.385
Base-Backbone interact. energy: -0.037
local terms energy: -128.745938
where:
bonds (distance) C4'-P energy: -9.689
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -557.708778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.708778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.886594 (E_RNA)
where:
Base-Base interactions energy: -398.214
where: short stacking energy: -160.167
Base-Backbone interact. energy: -0.001
local terms energy: -159.672152
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -48.228
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -555.372286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.372286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.580981 (E_RNA)
where:
Base-Base interactions energy: -392.488
where: short stacking energy: -160.560
Base-Backbone interact. energy: -0.002
local terms energy: -163.588916
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -540.728042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.728042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.986244 (E_RNA)
where:
Base-Base interactions energy: -394.360
where: short stacking energy: -149.549
Base-Backbone interact. energy: -0.159
local terms energy: -146.466888
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -48.174
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -535.394775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.394775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.523715 (E_RNA)
where:
Base-Base interactions energy: -383.478
where: short stacking energy: -147.486
Base-Backbone interact. energy: -0.006
local terms energy: -152.040133
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -28.016
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -531.775309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.775309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.054750 (E_RNA)
where:
Base-Base interactions energy: -388.021
where: short stacking energy: -150.688
Base-Backbone interact. energy: -0.002
local terms energy: -144.031308
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -27.091
flat angles C4'-P-C4' energy: -26.723
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -48.277
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -517.140127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.140127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.658384 (E_RNA)
where:
Base-Base interactions energy: -372.904
where: short stacking energy: -142.203
Base-Backbone interact. energy: -0.022
local terms energy: -144.732474
where:
bonds (distance) C4'-P energy: -22.930
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -24.809
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -47.114
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -524.881785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.881785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.944365 (E_RNA)
where:
Base-Base interactions energy: -377.779
where: short stacking energy: -144.196
Base-Backbone interact. energy: -0.305
local terms energy: -146.860571
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -23.151
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -520.252967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.252967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.214912 (E_RNA)
where:
Base-Base interactions energy: -382.684
where: short stacking energy: -152.030
Base-Backbone interact. energy: -0.002
local terms energy: -138.528936
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -25.557
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -489.921926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.921926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.704152 (E_RNA)
where:
Base-Base interactions energy: -361.135
where: short stacking energy: -137.769
Base-Backbone interact. energy: -0.016
local terms energy: -129.552671
where:
bonds (distance) C4'-P energy: -21.901
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -24.660
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -42.174
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -450.774004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.774004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.972507 (E_RNA)
where:
Base-Base interactions energy: -332.696
where: short stacking energy: -123.830
Base-Backbone interact. energy: -0.073
local terms energy: -118.203201
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -19.524
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -36.164
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: 1, replica: 6
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -558.616961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.616961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.043644 (E_RNA)
where:
Base-Base interactions energy: -397.163
where: short stacking energy: -161.386
Base-Backbone interact. energy: -0.002
local terms energy: -161.879393
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -551.388763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.388763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.469901 (E_RNA)
where:
Base-Base interactions energy: -394.538
where: short stacking energy: -155.506
Base-Backbone interact. energy: 0.265
local terms energy: -157.197613
where:
bonds (distance) C4'-P energy: -33.513
bonds (distance) P-C4' energy: -24.740
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -45.237
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -536.247991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.247991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.077165 (E_RNA)
where:
Base-Base interactions energy: -393.343
where: short stacking energy: -147.253
Base-Backbone interact. energy: -0.047
local terms energy: -143.687172
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -21.766
flat angles C4'-P-C4' energy: -31.380
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -48.643
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: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -528.863658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.863658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.958568 (E_RNA)
where:
Base-Base interactions energy: -375.876
where: short stacking energy: -144.467
Base-Backbone interact. energy: -0.017
local terms energy: -153.334055
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 0.095 (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: 140
Temperature: 1.100000
Total energy: -523.630143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.630143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.801810 (E_RNA)
where:
Base-Base interactions energy: -373.981
where: short stacking energy: -146.845
Base-Backbone interact. energy: -0.001
local terms energy: -151.882088
where:
bonds (distance) C4'-P energy: -30.649
bonds (distance) P-C4' energy: -22.778
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -45.868
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -508.537899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.537899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.661209 (E_RNA)
where:
Base-Base interactions energy: -376.020
where: short stacking energy: -142.649
Base-Backbone interact. energy: -0.004
local terms energy: -133.544317
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -27.145
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -509.209746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.387613 (E_RNA)
where:
Base-Base interactions energy: -372.517
where: short stacking energy: -145.423
Base-Backbone interact. energy: -0.071
local terms energy: -136.800138
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -23.423
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -41.204
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -502.526186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.106880 (E_RNA)
where:
Base-Base interactions energy: -360.646
where: short stacking energy: -143.354
Base-Backbone interact. energy: -0.044
local terms energy: -142.416260
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -43.886
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -487.947368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.947368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.584828 (E_RNA)
where:
Base-Base interactions energy: -353.473
where: short stacking energy: -133.573
Base-Backbone interact. energy: -0.085
local terms energy: -135.026562
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -22.293
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -40.368
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -493.576432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.576432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.605963 (E_RNA)
where:
Base-Base interactions energy: -360.179
where: short stacking energy: -128.085
Base-Backbone interact. energy: -0.032
local terms energy: -133.395763
where:
bonds (distance) C4'-P energy: -18.708
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -552.759837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.759837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.213249 (E_RNA)
where:
Base-Base interactions energy: -391.973
where: short stacking energy: -153.505
Base-Backbone interact. energy: -0.003
local terms energy: -161.237026
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -31.512
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -49.387
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: 141
Temperature: 0.950000
Total energy: -557.193505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.193505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.213762 (E_RNA)
where:
Base-Base interactions energy: -393.047
where: short stacking energy: -152.288
Base-Backbone interact. energy: -0.001
local terms energy: -164.165808
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -30.947
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -532.200191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.200191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.546776 (E_RNA)
where:
Base-Base interactions energy: -379.993
where: short stacking energy: -149.273
Base-Backbone interact. energy: -0.072
local terms energy: -152.482184
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -46.838
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -534.769189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.769189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.939216 (E_RNA)
where:
Base-Base interactions energy: -377.470
where: short stacking energy: -147.125
Base-Backbone interact. energy: -0.151
local terms energy: -157.317694
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -45.524
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: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -521.246706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.246706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.346983 (E_RNA)
where:
Base-Base interactions energy: -387.035
where: short stacking energy: -147.645
Base-Backbone interact. energy: -0.004
local terms energy: -134.307995
where:
bonds (distance) C4'-P energy: -18.600
bonds (distance) P-C4' energy: -11.590
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -50.532
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -531.647014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.647014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.170224 (E_RNA)
where:
Base-Base interactions energy: -381.791
where: short stacking energy: -156.372
Base-Backbone interact. energy: -0.005
local terms energy: -150.374178
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -13.240
tors. eta vs tors. theta energy: -48.046
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: 7, replica: 10
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -500.146166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.146166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.602467 (E_RNA)
where:
Base-Base interactions energy: -365.907
where: short stacking energy: -139.052
Base-Backbone interact. energy: -0.215
local terms energy: -134.480536
where:
bonds (distance) C4'-P energy: -20.541
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -23.900
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -43.718
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: 9
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -494.721380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.721380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.876267 (E_RNA)
where:
Base-Base interactions energy: -355.913
where: short stacking energy: -129.009
Base-Backbone interact. energy: -0.020
local terms energy: -139.122987
where:
bonds (distance) C4'-P energy: -22.426
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -42.788
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -493.930215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.930215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.326515 (E_RNA)
where:
Base-Base interactions energy: -358.128
where: short stacking energy: -132.203
Base-Backbone interact. energy: -0.167
local terms energy: -136.030884
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -45.072
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -478.635172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.635172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.153642 (E_RNA)
where:
Base-Base interactions energy: -345.388
where: short stacking energy: -127.759
Base-Backbone interact. energy: -0.485
local terms energy: -137.481249
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -43.657
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -567.460761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.460761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.030593 (E_RNA)
where:
Base-Base interactions energy: -404.333
where: short stacking energy: -157.214
Base-Backbone interact. energy: -0.068
local terms energy: -163.629746
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -51.127
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: 2, replica: 6
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -552.001388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.001388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.042855 (E_RNA)
where:
Base-Base interactions energy: -391.447
where: short stacking energy: -152.732
Base-Backbone interact. energy: -0.004
local terms energy: -160.591458
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -32.772
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -45.292
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: 3, replica: 3
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -533.581284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.581284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.873497 (E_RNA)
where:
Base-Base interactions energy: -383.300
where: short stacking energy: -147.558
Base-Backbone interact. energy: -0.035
local terms energy: -150.538669
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -20.080
tors. eta vs tors. theta energy: -49.938
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: 4
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -536.762331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.762331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.841802 (E_RNA)
where:
Base-Base interactions energy: -381.650
where: short stacking energy: -152.404
Base-Backbone interact. energy: -0.011
local terms energy: -155.181001
where:
bonds (distance) C4'-P energy: -22.167
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -35.475
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -45.170
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -541.466236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.466236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.051924 (E_RNA)
where:
Base-Base interactions energy: -386.068
where: short stacking energy: -143.767
Base-Backbone interact. energy: -0.240
local terms energy: -155.964352
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 0.586 (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: 7
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -519.318694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.318694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.884397 (E_RNA)
where:
Base-Base interactions energy: -375.753
where: short stacking energy: -144.119
Base-Backbone interact. energy: 1.514
local terms energy: -145.645564
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -15.791
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -506.941204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.941204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.221610 (E_RNA)
where:
Base-Base interactions energy: -364.559
where: short stacking energy: -141.201
Base-Backbone interact. energy: -0.016
local terms energy: -142.646727
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -24.282
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -42.779
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -503.424622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.424622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.555629 (E_RNA)
where:
Base-Base interactions energy: -365.665
where: short stacking energy: -140.150
Base-Backbone interact. energy: -0.004
local terms energy: -137.895163
where:
bonds (distance) C4'-P energy: -19.080
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -43.856
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -481.137517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.137517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.488003 (E_RNA)
where:
Base-Base interactions energy: -341.046
where: short stacking energy: -128.062
Base-Backbone interact. energy: -0.037
local terms energy: -143.440444
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -41.807
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.035 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -481.900733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.900733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.008429 (E_RNA)
where:
Base-Base interactions energy: -360.018
where: short stacking energy: -130.638
Base-Backbone interact. energy: -0.112
local terms energy: -121.878532
where:
bonds (distance) C4'-P energy: -12.569
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -26.029
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -43.304
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: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -554.318940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.318940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.429467 (E_RNA)
where:
Base-Base interactions energy: -395.900
where: short stacking energy: -151.802
Base-Backbone interact. energy: -0.122
local terms energy: -159.406823
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -555.488667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.488667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.814912 (E_RNA)
where:
Base-Base interactions energy: -394.917
where: short stacking energy: -157.667
Base-Backbone interact. energy: -0.001
local terms energy: -160.896651
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -26.907
tors. eta vs tors. theta energy: -51.185
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -539.625968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.625968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.936396 (E_RNA)
where:
Base-Base interactions energy: -391.147
where: short stacking energy: -154.516
Base-Backbone interact. energy: -0.017
local terms energy: -148.772908
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -536.756151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.756151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.283545 (E_RNA)
where:
Base-Base interactions energy: -382.754
where: short stacking energy: -152.975
Base-Backbone interact. energy: -0.159
local terms energy: -154.370605
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -46.859
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: 8
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -526.999550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.999550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.368791 (E_RNA)
where:
Base-Base interactions energy: -373.672
where: short stacking energy: -150.183
Base-Backbone interact. energy: -0.001
local terms energy: -155.017054
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -519.186646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.186646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.014910 (E_RNA)
where:
Base-Base interactions energy: -364.616
where: short stacking energy: -139.710
Base-Backbone interact. energy: -0.040
local terms energy: -155.358682
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -44.158
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: 9
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -515.609921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.609921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.939710 (E_RNA)
where:
Base-Base interactions energy: -379.164
where: short stacking energy: -147.783
Base-Backbone interact. energy: -0.164
local terms energy: -136.611622
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -45.394
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -511.489916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.489916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.911796 (E_RNA)
where:
Base-Base interactions energy: -366.703
where: short stacking energy: -141.952
Base-Backbone interact. energy: -0.065
local terms energy: -145.144222
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -25.401
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -46.536
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -496.893184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.893184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.690091 (E_RNA)
where:
Base-Base interactions energy: -361.541
where: short stacking energy: -136.787
Base-Backbone interact. energy: -0.115
local terms energy: -136.034273
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -16.701
tors. eta vs tors. theta energy: -42.535
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: 1
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -480.193102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.193102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.817213 (E_RNA)
where:
Base-Base interactions energy: -355.537
where: short stacking energy: -133.532
Base-Backbone interact. energy: -0.174
local terms energy: -125.106018
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -39.523
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -556.464770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.464770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.877926 (E_RNA)
where:
Base-Base interactions energy: -403.446
where: short stacking energy: -163.368
Base-Backbone interact. energy: -0.002
local terms energy: -153.430240
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -21.247
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -26.327
tors. eta vs tors. theta energy: -49.883
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: 5
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -552.547474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.547474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.694933 (E_RNA)
where:
Base-Base interactions energy: -393.978
where: short stacking energy: -154.152
Base-Backbone interact. energy: -0.055
local terms energy: -158.661998
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -532.773071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.210075 (E_RNA)
where:
Base-Base interactions energy: -377.727
where: short stacking energy: -143.811
Base-Backbone interact. energy: -0.028
local terms energy: -155.455412
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -31.380
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -45.577
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: 3
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -545.958867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.958867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.315768 (E_RNA)
where:
Base-Base interactions energy: -388.314
where: short stacking energy: -142.866
Base-Backbone interact. energy: -0.080
local terms energy: -157.921857
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -522.914899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.914899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.282397 (E_RNA)
where:
Base-Base interactions energy: -379.720
where: short stacking energy: -149.642
Base-Backbone interact. energy: 1.272
local terms energy: -144.834804
where:
bonds (distance) C4'-P energy: -22.454
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -48.035
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: 6, replica: 8
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -518.638595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.638595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.880994 (E_RNA)
where:
Base-Base interactions energy: -375.874
where: short stacking energy: -133.366
Base-Backbone interact. energy: -0.035
local terms energy: -142.972499
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -44.047
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: 10
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -511.555016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.555016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.759455 (E_RNA)
where:
Base-Base interactions energy: -366.994
where: short stacking energy: -138.730
Base-Backbone interact. energy: -0.001
local terms energy: -144.764124
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -44.471
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -500.422253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.422253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.896175 (E_RNA)
where:
Base-Base interactions energy: -365.167
where: short stacking energy: -142.277
Base-Backbone interact. energy: -0.742
local terms energy: -134.987392
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -19.077
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -42.421
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -490.672905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.672905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.154488 (E_RNA)
where:
Base-Base interactions energy: -357.747
where: short stacking energy: -135.356
Base-Backbone interact. energy: -0.264
local terms energy: -134.510423
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -42.154
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -470.545398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.545398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.836410 (E_RNA)
where:
Base-Base interactions energy: -341.207
where: short stacking energy: -122.426
Base-Backbone interact. energy: -0.003
local terms energy: -131.260053
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -20.815
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -35.482
Dist. restrs. and SS energy: 0.291 (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: 6
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -557.534694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.931082 (E_RNA)
where:
Base-Base interactions energy: -393.701
where: short stacking energy: -150.355
Base-Backbone interact. energy: -0.002
local terms energy: -164.228777
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -50.431
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -543.505773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.505773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.846766 (E_RNA)
where:
Base-Base interactions energy: -392.010
where: short stacking energy: -153.523
Base-Backbone interact. energy: -0.010
local terms energy: -151.827375
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -22.226
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -48.380
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -538.045387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.045387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.245947 (E_RNA)
where:
Base-Base interactions energy: -389.078
where: short stacking energy: -159.529
Base-Backbone interact. energy: -0.002
local terms energy: -149.166046
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -543.397715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.397715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.485353 (E_RNA)
where:
Base-Base interactions energy: -392.080
where: short stacking energy: -151.035
Base-Backbone interact. energy: 0.201
local terms energy: -151.656171
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -20.435
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -49.072
Dist. restrs. and SS energy: 0.088 (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: 3
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -545.145841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.145841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.349221 (E_RNA)
where:
Base-Base interactions energy: -391.272
where: short stacking energy: -154.597
Base-Backbone interact. energy: -0.244
local terms energy: -153.833107
where:
bonds (distance) C4'-P energy: -22.158
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -50.018
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -514.445642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.445642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.741869 (E_RNA)
where:
Base-Base interactions energy: -373.529
where: short stacking energy: -146.220
Base-Backbone interact. energy: -0.130
local terms energy: -141.229220
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -43.755
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -518.605739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.605739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.016804 (E_RNA)
where:
Base-Base interactions energy: -375.370
where: short stacking energy: -142.621
Base-Backbone interact. energy: -0.006
local terms energy: -143.640451
where:
bonds (distance) C4'-P energy: -22.512
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -19.230
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -510.344100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.344100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.453164 (E_RNA)
where:
Base-Base interactions energy: -363.798
where: short stacking energy: -137.016
Base-Backbone interact. energy: -0.499
local terms energy: -148.689533
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -500.700768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.700768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.007529 (E_RNA)
where:
Base-Base interactions energy: -368.247
where: short stacking energy: -135.723
Base-Backbone interact. energy: -0.031
local terms energy: -132.729320
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -23.903
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -471.114979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.114979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.879510 (E_RNA)
where:
Base-Base interactions energy: -336.552
where: short stacking energy: -124.023
Base-Backbone interact. energy: -0.010
local terms energy: -135.318121
where:
bonds (distance) C4'-P energy: -19.554
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -41.533
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -553.075504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.075504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.268550 (E_RNA)
where:
Base-Base interactions energy: -393.582
where: short stacking energy: -149.877
Base-Backbone interact. energy: -0.033
local terms energy: -159.653575
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -31.861
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -43.752
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -552.252730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.252730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.669913 (E_RNA)
where:
Base-Base interactions energy: -389.059
where: short stacking energy: -153.295
Base-Backbone interact. energy: -0.001
local terms energy: -163.610116
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -48.152
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -553.537936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.537936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.643886 (E_RNA)
where:
Base-Base interactions energy: -394.056
where: short stacking energy: -156.827
Base-Backbone interact. energy: -0.008
local terms energy: -159.593038
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -531.767821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.767821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.928132 (E_RNA)
where:
Base-Base interactions energy: -391.028
where: short stacking energy: -147.708
Base-Backbone interact. energy: -0.001
local terms energy: -140.898992
where:
bonds (distance) C4'-P energy: -21.593
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -28.798
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -46.663
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: 8
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -537.267309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.267309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.474344 (E_RNA)
where:
Base-Base interactions energy: -380.093
where: short stacking energy: -149.075
Base-Backbone interact. energy: -0.002
local terms energy: -157.378512
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -45.436
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: 3
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -529.406630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.406630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.168211 (E_RNA)
where:
Base-Base interactions energy: -368.415
where: short stacking energy: -148.517
Base-Backbone interact. energy: -0.000
local terms energy: -161.752980
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -47.357
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: 7, replica: 1
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -510.762380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.762380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.151672 (E_RNA)
where:
Base-Base interactions energy: -371.407
where: short stacking energy: -136.054
Base-Backbone interact. energy: -0.024
local terms energy: -140.199002
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -490.134784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.134784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.161247 (E_RNA)
where:
Base-Base interactions energy: -360.079
where: short stacking energy: -134.798
Base-Backbone interact. energy: -0.041
local terms energy: -130.041547
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -25.950
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -37.241
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: 9, replica: 9
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -486.865880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.865880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.278447 (E_RNA)
where:
Base-Base interactions energy: -352.496
where: short stacking energy: -136.175
Base-Backbone interact. energy: -0.068
local terms energy: -134.714046
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -471.657279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.801824 (E_RNA)
where:
Base-Base interactions energy: -353.694
where: short stacking energy: -132.216
Base-Backbone interact. energy: -0.003
local terms energy: -119.843738
where:
bonds (distance) C4'-P energy: -17.081
bonds (distance) P-C4' energy: -14.565
flat angles C4'-P-C4' energy: -28.035
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -555.256915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.640632 (E_RNA)
where:
Base-Base interactions energy: -393.263
where: short stacking energy: -151.814
Base-Backbone interact. energy: -0.002
local terms energy: -162.375906
where:
bonds (distance) C4'-P energy: -27.381
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -46.991
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -539.164414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.164414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.206749 (E_RNA)
where:
Base-Base interactions energy: -391.064
where: short stacking energy: -153.820
Base-Backbone interact. energy: -0.014
local terms energy: -148.128658
where:
bonds (distance) C4'-P energy: -26.791
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -46.102
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: 147
Temperature: 1.000000
Total energy: -552.046984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.286489 (E_RNA)
where:
Base-Base interactions energy: -390.439
where: short stacking energy: -151.163
Base-Backbone interact. energy: 0.151
local terms energy: -161.998632
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -34.148
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -45.848
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: 5
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -539.915549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.915549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.210366 (E_RNA)
where:
Base-Base interactions energy: -378.189
where: short stacking energy: -147.514
Base-Backbone interact. energy: -0.001
local terms energy: -162.020763
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -21.891
tors. eta vs tors. theta energy: -47.328
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: 8
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -527.699659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.699659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.996464 (E_RNA)
where:
Base-Base interactions energy: -381.962
where: short stacking energy: -147.457
Base-Backbone interact. energy: -0.003
local terms energy: -146.030763
where:
bonds (distance) C4'-P energy: -19.814
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -48.092
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -522.030306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.366500 (E_RNA)
where:
Base-Base interactions energy: -369.982
where: short stacking energy: -148.660
Base-Backbone interact. energy: 0.297
local terms energy: -152.680627
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -45.619
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: 1
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -501.280550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.280550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.654317 (E_RNA)
where:
Base-Base interactions energy: -360.199
where: short stacking energy: -132.764
Base-Backbone interact. energy: -0.011
local terms energy: -141.444972
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -509.486167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.486167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.937279 (E_RNA)
where:
Base-Base interactions energy: -364.859
where: short stacking energy: -135.378
Base-Backbone interact. energy: -0.199
local terms energy: -144.879394
where:
bonds (distance) C4'-P energy: -22.301
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -41.832
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: 9, replica: 10
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -520.169095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.845746 (E_RNA)
where:
Base-Base interactions energy: -376.730
where: short stacking energy: -139.721
Base-Backbone interact. energy: -0.110
local terms energy: -144.005960
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -46.115
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: 2
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -475.837141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.044570 (E_RNA)
where:
Base-Base interactions energy: -359.384
where: short stacking energy: -134.682
Base-Backbone interact. energy: -0.514
local terms energy: -117.949530
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -28.279
flat angles P-C4'-P energy: -14.750
tors. eta vs tors. theta energy: -38.660
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -559.259746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.259746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.879590 (E_RNA)
where:
Base-Base interactions energy: -392.232
where: short stacking energy: -151.078
Base-Backbone interact. energy: -0.013
local terms energy: -167.634884
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -33.022
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -49.427
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -542.644623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.644623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.862975 (E_RNA)
where:
Base-Base interactions energy: -378.224
where: short stacking energy: -145.193
Base-Backbone interact. energy: -0.014
local terms energy: -165.704392
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -26.958
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.218 (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: 5
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -540.055376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.055376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.377753 (E_RNA)
where:
Base-Base interactions energy: -388.129
where: short stacking energy: -158.728
Base-Backbone interact. energy: -0.530
local terms energy: -151.718343
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -541.530740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.530740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.188544 (E_RNA)
where:
Base-Base interactions energy: -383.642
where: short stacking energy: -149.370
Base-Backbone interact. energy: -0.433
local terms energy: -158.486203
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -47.666
Dist. restrs. and SS energy: 0.658 (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: 8
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -538.698115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.698115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.488991 (E_RNA)
where:
Base-Base interactions energy: -375.000
where: short stacking energy: -144.359
Base-Backbone interact. energy: -0.160
local terms energy: -164.328688
where:
bonds (distance) C4'-P energy: -33.282
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -35.932
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -42.756
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: 6, replica: 3
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -516.768872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.768872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.262073 (E_RNA)
where:
Base-Base interactions energy: -384.557
where: short stacking energy: -144.101
Base-Backbone interact. energy: -0.006
local terms energy: -132.699605
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -46.985
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -508.809693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.809693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.401235 (E_RNA)
where:
Base-Base interactions energy: -373.276
where: short stacking energy: -141.771
Base-Backbone interact. energy: -0.013
local terms energy: -136.111484
where:
bonds (distance) C4'-P energy: -18.654
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -25.829
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -40.192
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -505.609420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.609420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.794607 (E_RNA)
where:
Base-Base interactions energy: -373.089
where: short stacking energy: -142.275
Base-Backbone interact. energy: -0.261
local terms energy: -132.444519
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -40.999
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -495.468660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.468660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.615254 (E_RNA)
where:
Base-Base interactions energy: -354.113
where: short stacking energy: -136.008
Base-Backbone interact. energy: -0.210
local terms energy: -144.407806
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -25.112
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -39.980
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -497.357975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.357975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.826732 (E_RNA)
where:
Base-Base interactions energy: -357.018
where: short stacking energy: -136.001
Base-Backbone interact. energy: -0.353
local terms energy: -140.632205
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -554.402298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.635509 (E_RNA)
where:
Base-Base interactions energy: -396.252
where: short stacking energy: -153.867
Base-Backbone interact. energy: -0.005
local terms energy: -158.377864
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -32.350
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -559.999589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.999589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.076705 (E_RNA)
where:
Base-Base interactions energy: -395.890
where: short stacking energy: -157.797
Base-Backbone interact. energy: -0.217
local terms energy: -164.280799
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -49.872
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -540.709236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.709236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.849933 (E_RNA)
where:
Base-Base interactions energy: -387.010
where: short stacking energy: -150.714
Base-Backbone interact. energy: -0.569
local terms energy: -153.271045
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -32.491
flat angles C4'-P-C4' energy: -28.292
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -49.601
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: 8
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -526.571099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.571099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.722247 (E_RNA)
where:
Base-Base interactions energy: -366.206
where: short stacking energy: -140.618
Base-Backbone interact. energy: -0.020
local terms energy: -161.017817
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -33.293
flat angles C4'-P-C4' energy: -30.623
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -534.920691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.920691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.187994 (E_RNA)
where:
Base-Base interactions energy: -381.347
where: short stacking energy: -147.788
Base-Backbone interact. energy: -0.001
local terms energy: -153.840180
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -525.017093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.017093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.445134 (E_RNA)
where:
Base-Base interactions energy: -377.523
where: short stacking energy: -144.591
Base-Backbone interact. energy: -0.529
local terms energy: -147.392997
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -42.954
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: 7, replica: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -513.520836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.520836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.001125 (E_RNA)
where:
Base-Base interactions energy: -364.595
where: short stacking energy: -135.593
Base-Backbone interact. energy: -0.087
local terms energy: -149.318878
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -487.873521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.873521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.208992 (E_RNA)
where:
Base-Base interactions energy: -358.404
where: short stacking energy: -133.582
Base-Backbone interact. energy: -0.017
local terms energy: -131.140884
where:
bonds (distance) C4'-P energy: -17.653
bonds (distance) P-C4' energy: -23.781
flat angles C4'-P-C4' energy: -22.433
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -43.476
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -486.587442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.587442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.105826 (E_RNA)
where:
Base-Base interactions energy: -349.893
where: short stacking energy: -136.249
Base-Backbone interact. energy: -0.007
local terms energy: -137.206391
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -22.693
flat angles C4'-P-C4' energy: -28.046
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -41.065
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -496.696925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.696925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.235093 (E_RNA)
where:
Base-Base interactions energy: -356.853
where: short stacking energy: -136.933
Base-Backbone interact. energy: 0.167
local terms energy: -140.548538
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -17.246
tors. eta vs tors. theta energy: -43.394
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: 7
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -553.760966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.760966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.970290 (E_RNA)
where:
Base-Base interactions energy: -393.683
where: short stacking energy: -153.962
Base-Backbone interact. energy: -0.084
local terms energy: -160.202759
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -30.986
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -556.845353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.845353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.005788 (E_RNA)
where:
Base-Base interactions energy: -387.689
where: short stacking energy: -151.779
Base-Backbone interact. energy: -0.010
local terms energy: -169.306853
where:
bonds (distance) C4'-P energy: -29.766
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -51.138
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: 8
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -537.099569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.099569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.299106 (E_RNA)
where:
Base-Base interactions energy: -381.249
where: short stacking energy: -153.280
Base-Backbone interact. energy: -0.001
local terms energy: -156.049073
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -25.122
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -49.235
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: 4, replica: 5
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -536.470236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.470236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.864548 (E_RNA)
where:
Base-Base interactions energy: -383.187
where: short stacking energy: -150.957
Base-Backbone interact. energy: -0.006
local terms energy: -153.672131
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -45.202
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: 1
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -519.839340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.839340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.478408 (E_RNA)
where:
Base-Base interactions energy: -373.332
where: short stacking energy: -148.373
Base-Backbone interact. energy: -0.014
local terms energy: -147.132562
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -47.293
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: 6, replica: 6
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -531.258342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.258342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.633583 (E_RNA)
where:
Base-Base interactions energy: -387.140
where: short stacking energy: -154.857
Base-Backbone interact. energy: -0.003
local terms energy: -144.490541
where:
bonds (distance) C4'-P energy: -20.859
bonds (distance) P-C4' energy: -23.174
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -494.146563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.146563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.346380 (E_RNA)
where:
Base-Base interactions energy: -362.833
where: short stacking energy: -130.776
Base-Backbone interact. energy: -0.475
local terms energy: -131.243444
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -23.940
flat angles C4'-P-C4' energy: -23.809
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -40.070
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -510.957121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.957121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.435202 (E_RNA)
where:
Base-Base interactions energy: -361.422
where: short stacking energy: -134.878
Base-Backbone interact. energy: -0.009
local terms energy: -150.003589
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -28.627
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -46.794
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -506.055471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.055471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.687564 (E_RNA)
where:
Base-Base interactions energy: -370.156
where: short stacking energy: -141.754
Base-Backbone interact. energy: -0.002
local terms energy: -136.744023
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -21.459
flat angles C4'-P-C4' energy: -26.271
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -487.600249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.600249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.146564 (E_RNA)
where:
Base-Base interactions energy: -355.763
where: short stacking energy: -129.011
Base-Backbone interact. energy: 1.534
local terms energy: -133.917530
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -39.087
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: 1, replica: 7
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -553.298368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.298368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.544411 (E_RNA)
where:
Base-Base interactions energy: -392.454
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.001
local terms energy: -161.089393
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -47.481
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -550.876497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.876497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.017639 (E_RNA)
where:
Base-Base interactions energy: -404.048
where: short stacking energy: -159.215
Base-Backbone interact. energy: -0.001
local terms energy: -146.968368
where:
bonds (distance) C4'-P energy: -22.921
bonds (distance) P-C4' energy: -21.449
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -46.644
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: 151
Temperature: 1.000000
Total energy: -551.357006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.357006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.452155 (E_RNA)
where:
Base-Base interactions energy: -396.398
where: short stacking energy: -146.368
Base-Backbone interact. energy: -0.193
local terms energy: -154.861344
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -27.667
tors. eta vs tors. theta energy: -41.837
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -543.431800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.431800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.682183 (E_RNA)
where:
Base-Base interactions energy: -384.424
where: short stacking energy: -148.510
Base-Backbone interact. energy: -0.003
local terms energy: -159.255458
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -46.442
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -539.406420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.406420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.851405 (E_RNA)
where:
Base-Base interactions energy: -389.610
where: short stacking energy: -148.484
Base-Backbone interact. energy: -0.044
local terms energy: -150.196698
where:
bonds (distance) C4'-P energy: -27.172
bonds (distance) P-C4' energy: -23.879
flat angles C4'-P-C4' energy: -30.620
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -47.314
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: 6
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -528.283706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.562122 (E_RNA)
where:
Base-Base interactions energy: -382.702
where: short stacking energy: -146.630
Base-Backbone interact. energy: -0.026
local terms energy: -145.834492
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -44.453
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: 2
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -492.400155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.400155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.037007 (E_RNA)
where:
Base-Base interactions energy: -365.656
where: short stacking energy: -137.578
Base-Backbone interact. energy: -0.018
local terms energy: -127.363077
where:
bonds (distance) C4'-P energy: -15.446
bonds (distance) P-C4' energy: -25.445
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -42.006
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -510.165840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.165840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.768305 (E_RNA)
where:
Base-Base interactions energy: -370.159
where: short stacking energy: -137.167
Base-Backbone interact. energy: -0.009
local terms energy: -140.600027
where:
bonds (distance) C4'-P energy: -15.346
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -25.797
tors. eta vs tors. theta energy: -45.007
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: 10
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -512.167535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.167535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.954907 (E_RNA)
where:
Base-Base interactions energy: -371.541
where: short stacking energy: -145.489
Base-Backbone interact. energy: -0.313
local terms energy: -141.100746
where:
bonds (distance) C4'-P energy: -20.983
bonds (distance) P-C4' energy: -24.107
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -45.822
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: 10, replica: 9
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -485.798219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.798219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.060131 (E_RNA)
where:
Base-Base interactions energy: -357.658
where: short stacking energy: -133.694
Base-Backbone interact. energy: -0.003
local terms energy: -128.399034
where:
bonds (distance) C4'-P energy: -11.051
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -42.608
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: 1, replica: 7
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -555.769475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.769475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.898568 (E_RNA)
where:
Base-Base interactions energy: -392.780
where: short stacking energy: -156.043
Base-Backbone interact. energy: -0.128
local terms energy: -162.990529
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -31.867
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -49.979
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -556.909424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.909424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.530129 (E_RNA)
where:
Base-Base interactions energy: -402.276
where: short stacking energy: -151.818
Base-Backbone interact. energy: -0.001
local terms energy: -155.252912
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -47.232
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -539.511195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.511195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.755702 (E_RNA)
where:
Base-Base interactions energy: -393.549
where: short stacking energy: -150.769
Base-Backbone interact. energy: -0.025
local terms energy: -146.181239
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -24.519
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -44.564
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: 8
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -535.601549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.601549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.919833 (E_RNA)
where:
Base-Base interactions energy: -384.789
where: short stacking energy: -149.974
Base-Backbone interact. energy: -0.004
local terms energy: -151.126967
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -46.660
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -529.621104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.621104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.202552 (E_RNA)
where:
Base-Base interactions energy: -377.690
where: short stacking energy: -140.264
Base-Backbone interact. energy: -0.013
local terms energy: -152.499389
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -43.150
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -518.034926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.034926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.349842 (E_RNA)
where:
Base-Base interactions energy: -375.279
where: short stacking energy: -144.096
Base-Backbone interact. energy: -0.576
local terms energy: -142.494987
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -43.948
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -504.006103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.006103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.547369 (E_RNA)
where:
Base-Base interactions energy: -370.463
where: short stacking energy: -140.090
Base-Backbone interact. energy: -0.003
local terms energy: -134.081193
where:
bonds (distance) C4'-P energy: -22.194
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -21.091
flat angles P-C4'-P energy: -18.020
tors. eta vs tors. theta energy: -45.080
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: 8, replica: 2
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -489.192593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.338535 (E_RNA)
where:
Base-Base interactions energy: -362.193
where: short stacking energy: -140.820
Base-Backbone interact. energy: -0.294
local terms energy: -126.850704
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -19.792
flat angles C4'-P-C4' energy: -24.739
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -42.396
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -491.188849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.188849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.390426 (E_RNA)
where:
Base-Base interactions energy: -355.986
where: short stacking energy: -135.659
Base-Backbone interact. energy: -0.058
local terms energy: -135.346737
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -23.900
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -490.715163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.715163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.115719 (E_RNA)
where:
Base-Base interactions energy: -350.228
where: short stacking energy: -138.215
Base-Backbone interact. energy: -0.016
local terms energy: -140.872233
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -40.084
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: 7
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -554.452360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.452360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.835410 (E_RNA)
where:
Base-Base interactions energy: -392.605
where: short stacking energy: -157.533
Base-Backbone interact. energy: -0.000
local terms energy: -162.230165
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -46.707
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: 2, replica: 4
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -551.717666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.598195 (E_RNA)
where:
Base-Base interactions energy: -395.332
where: short stacking energy: -156.554
Base-Backbone interact. energy: -0.003
local terms energy: -158.263085
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -35.279
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -50.754
Dist. restrs. and SS energy: 1.881 (S_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: -548.510783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.510783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.761546 (E_RNA)
where:
Base-Base interactions energy: -388.920
where: short stacking energy: -149.027
Base-Backbone interact. energy: -0.002
local terms energy: -159.965224
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -523.822140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.822140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.240466 (E_RNA)
where:
Base-Base interactions energy: -387.180
where: short stacking energy: -146.184
Base-Backbone interact. energy: -0.020
local terms energy: -137.040577
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -22.948
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -45.663
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: 6
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -528.774829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.774829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.107490 (E_RNA)
where:
Base-Base interactions energy: -375.372
where: short stacking energy: -145.233
Base-Backbone interact. energy: -0.221
local terms energy: -153.514714
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -46.133
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -529.691317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.691317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.735615 (E_RNA)
where:
Base-Base interactions energy: -382.394
where: short stacking energy: -150.523
Base-Backbone interact. energy: -0.008
local terms energy: -149.333363
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -45.507
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -509.373292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.373292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.762660 (E_RNA)
where:
Base-Base interactions energy: -367.188
where: short stacking energy: -138.234
Base-Backbone interact. energy: -0.001
local terms energy: -142.573409
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -45.153
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -503.508753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.508753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.889361 (E_RNA)
where:
Base-Base interactions energy: -357.255
where: short stacking energy: -133.040
Base-Backbone interact. energy: -0.053
local terms energy: -147.053049
where:
bonds (distance) C4'-P energy: -23.509
bonds (distance) P-C4' energy: -32.016
flat angles C4'-P-C4' energy: -24.830
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -43.546
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -488.818991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.818991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.014383 (E_RNA)
where:
Base-Base interactions energy: -358.760
where: short stacking energy: -136.754
Base-Backbone interact. energy: -0.005
local terms energy: -131.249228
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -40.515
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -488.627435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.627435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.325991 (E_RNA)
where:
Base-Base interactions energy: -352.461
where: short stacking energy: -137.678
Base-Backbone interact. energy: -0.011
local terms energy: -136.854291
where:
bonds (distance) C4'-P energy: -17.499
bonds (distance) P-C4' energy: -30.158
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -45.816
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: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -559.582476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.582476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.396027 (E_RNA)
where:
Base-Base interactions energy: -393.641
where: short stacking energy: -157.501
Base-Backbone interact. energy: -0.009
local terms energy: -166.746104
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -34.124
flat angles P-C4'-P energy: -26.297
tors. eta vs tors. theta energy: -48.829
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: 2, replica: 7
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -556.270524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.270524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.369982 (E_RNA)
where:
Base-Base interactions energy: -392.180
where: short stacking energy: -154.841
Base-Backbone interact. energy: -0.007
local terms energy: -164.183604
where:
bonds (distance) C4'-P energy: -30.388
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -36.208
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -544.945706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.945706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.018494 (E_RNA)
where:
Base-Base interactions energy: -394.807
where: short stacking energy: -156.394
Base-Backbone interact. energy: -0.002
local terms energy: -150.210163
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -46.780
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -535.636773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.636773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.148094 (E_RNA)
where:
Base-Base interactions energy: -383.475
where: short stacking energy: -144.304
Base-Backbone interact. energy: 0.285
local terms energy: -152.958998
where:
bonds (distance) C4'-P energy: -21.455
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -49.591
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -535.484646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.484646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.822922 (E_RNA)
where:
Base-Base interactions energy: -379.213
where: short stacking energy: -148.066
Base-Backbone interact. energy: -0.005
local terms energy: -156.604951
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -46.593
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: 3
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -524.210273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.886477 (E_RNA)
where:
Base-Base interactions energy: -372.075
where: short stacking energy: -143.848
Base-Backbone interact. energy: -0.041
local terms energy: -152.770441
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -46.598
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: 5
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -503.607357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.607357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.232190 (E_RNA)
where:
Base-Base interactions energy: -365.770
where: short stacking energy: -137.257
Base-Backbone interact. energy: -0.071
local terms energy: -138.391003
where:
bonds (distance) C4'-P energy: -20.801
bonds (distance) P-C4' energy: -22.335
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -44.337
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: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -491.426236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.426236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.862268 (E_RNA)
where:
Base-Base interactions energy: -353.877
where: short stacking energy: -131.367
Base-Backbone interact. energy: -0.028
local terms energy: -139.747558
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -21.006
flat angles C4'-P-C4' energy: -26.028
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -44.133
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -500.847820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.110420 (E_RNA)
where:
Base-Base interactions energy: -370.835
where: short stacking energy: -134.577
Base-Backbone interact. energy: -0.006
local terms energy: -130.332617
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -31.974
flat angles C4'-P-C4' energy: -22.926
flat angles P-C4'-P energy: -13.577
tors. eta vs tors. theta energy: -41.915
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -513.476288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.476288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.048546 (E_RNA)
where:
Base-Base interactions energy: -379.547
where: short stacking energy: -143.916
Base-Backbone interact. energy: -0.043
local terms energy: -134.458987
where:
bonds (distance) C4'-P energy: -22.768
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -44.289
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -560.774428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.774428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.307692 (E_RNA)
where:
Base-Base interactions energy: -399.207
where: short stacking energy: -159.174
Base-Backbone interact. energy: -0.001
local terms energy: -162.099390
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -35.196
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -48.850
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: 2, replica: 7
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -558.716196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.716196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.982772 (E_RNA)
where:
Base-Base interactions energy: -393.432
where: short stacking energy: -152.934
Base-Backbone interact. energy: -0.004
local terms energy: -165.547277
where:
bonds (distance) C4'-P energy: -29.943
bonds (distance) P-C4' energy: -29.865
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -49.831
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: 155
Temperature: 1.000000
Total energy: -541.500174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.500174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.713822 (E_RNA)
where:
Base-Base interactions energy: -396.001
where: short stacking energy: -150.191
Base-Backbone interact. energy: -0.028
local terms energy: -146.965260
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -42.856
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -530.483708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.483708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.812170 (E_RNA)
where:
Base-Base interactions energy: -383.731
where: short stacking energy: -155.918
Base-Backbone interact. energy: -0.005
local terms energy: -147.075545
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -46.940
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -515.836166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.836166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.152387 (E_RNA)
where:
Base-Base interactions energy: -366.666
where: short stacking energy: -131.343
Base-Backbone interact. energy: -0.022
local terms energy: -150.359672
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -45.953
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -513.769666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.769666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.534701 (E_RNA)
where:
Base-Base interactions energy: -367.261
where: short stacking energy: -142.096
Base-Backbone interact. energy: -0.423
local terms energy: -146.851137
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -45.236
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: 7, replica: 3
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -513.376255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.376255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.483817 (E_RNA)
where:
Base-Base interactions energy: -370.714
where: short stacking energy: -139.420
Base-Backbone interact. energy: 0.489
local terms energy: -143.259067
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -20.488
flat angles C4'-P-C4' energy: -28.090
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -45.649
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -510.094316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.094316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.528096 (E_RNA)
where:
Base-Base interactions energy: -365.114
where: short stacking energy: -137.416
Base-Backbone interact. energy: -0.002
local terms energy: -148.252199
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -499.712071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.712071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.033572 (E_RNA)
where:
Base-Base interactions energy: -363.904
where: short stacking energy: -138.085
Base-Backbone interact. energy: -0.147
local terms energy: -137.711005
where:
bonds (distance) C4'-P energy: -20.141
bonds (distance) P-C4' energy: -20.786
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -45.506
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -487.531677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.531677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.057926 (E_RNA)
where:
Base-Base interactions energy: -344.647
where: short stacking energy: -132.535
Base-Backbone interact. energy: 0.547
local terms energy: -143.958011
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -40.496
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: 156
Temperature: 0.900000
Total energy: -558.740781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.740781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.028291 (E_RNA)
where:
Base-Base interactions energy: -396.463
where: short stacking energy: -153.201
Base-Backbone interact. energy: -0.173
local terms energy: -162.392506
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -560.279781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.279781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.895415 (E_RNA)
where:
Base-Base interactions energy: -398.484
where: short stacking energy: -154.225
Base-Backbone interact. energy: -0.578
local terms energy: -161.833625
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -49.529
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: 156
Temperature: 1.000000
Total energy: -540.999199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.999199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.351907 (E_RNA)
where:
Base-Base interactions energy: -383.836
where: short stacking energy: -151.798
Base-Backbone interact. energy: -0.634
local terms energy: -156.881261
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -532.956673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.956673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.348800 (E_RNA)
where:
Base-Base interactions energy: -386.497
where: short stacking energy: -144.521
Base-Backbone interact. energy: -0.001
local terms energy: -147.850934
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -46.243
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -518.882556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.882556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.586171 (E_RNA)
where:
Base-Base interactions energy: -374.109
where: short stacking energy: -143.126
Base-Backbone interact. energy: -0.561
local terms energy: -144.915709
where:
bonds (distance) C4'-P energy: -22.729
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -47.838
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: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -518.002876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.002876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.396518 (E_RNA)
where:
Base-Base interactions energy: -368.711
where: short stacking energy: -138.727
Base-Backbone interact. energy: -0.018
local terms energy: -149.667189
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -33.001
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -43.410
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -529.941573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.941573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.006018 (E_RNA)
where:
Base-Base interactions energy: -381.975
where: short stacking energy: -143.858
Base-Backbone interact. energy: -0.042
local terms energy: -147.988383
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -45.999
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -523.839411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.965868 (E_RNA)
where:
Base-Base interactions energy: -385.146
where: short stacking energy: -146.338
Base-Backbone interact. energy: -0.024
local terms energy: -138.795346
where:
bonds (distance) C4'-P energy: -19.599
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -47.079
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: 9
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -511.055794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.055794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.143428 (E_RNA)
where:
Base-Base interactions energy: -383.570
where: short stacking energy: -144.699
Base-Backbone interact. energy: -0.083
local terms energy: -127.490023
where:
bonds (distance) C4'-P energy: -20.580
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -44.560
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: 10, replica: 10
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -490.388957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.388957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.104871 (E_RNA)
where:
Base-Base interactions energy: -345.585
where: short stacking energy: -128.092
Base-Backbone interact. energy: -1.048
local terms energy: -144.471998
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -26.014
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -46.995
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: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -557.466001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.466001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.567527 (E_RNA)
where:
Base-Base interactions energy: -395.263
where: short stacking energy: -154.768
Base-Backbone interact. energy: -0.002
local terms energy: -162.302532
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -46.934
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: 6
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -539.204900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.204900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.716441 (E_RNA)
where:
Base-Base interactions energy: -384.199
where: short stacking energy: -149.650
Base-Backbone interact. energy: -0.000
local terms energy: -155.517065
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -46.566
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: 3, replica: 7
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -540.371332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.371332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.189379 (E_RNA)
where:
Base-Base interactions energy: -396.489
where: short stacking energy: -155.950
Base-Backbone interact. energy: -0.010
local terms energy: -144.690592
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -47.753
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: 5
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -528.402549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.402549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.682064 (E_RNA)
where:
Base-Base interactions energy: -378.813
where: short stacking energy: -147.505
Base-Backbone interact. energy: -0.012
local terms energy: -149.856465
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -45.965
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -525.382420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.382420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.471113 (E_RNA)
where:
Base-Base interactions energy: -381.453
where: short stacking energy: -148.835
Base-Backbone interact. energy: -0.183
local terms energy: -143.834820
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -21.367
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -44.180
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -522.075436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.075436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.551200 (E_RNA)
where:
Base-Base interactions energy: -371.870
where: short stacking energy: -140.487
Base-Backbone interact. energy: -0.050
local terms energy: -151.193555
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -23.862
tors. eta vs tors. theta energy: -45.703
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -519.756977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.756977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.084721 (E_RNA)
where:
Base-Base interactions energy: -363.614
where: short stacking energy: -145.477
Base-Backbone interact. energy: -0.004
local terms energy: -157.045520
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -47.026
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -504.945172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.945172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.242176 (E_RNA)
where:
Base-Base interactions energy: -367.167
where: short stacking energy: -139.564
Base-Backbone interact. energy: -0.006
local terms energy: -138.069196
where:
bonds (distance) C4'-P energy: -19.377
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -42.590
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -504.151429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.296367 (E_RNA)
where:
Base-Base interactions energy: -366.442
where: short stacking energy: -139.079
Base-Backbone interact. energy: -0.002
local terms energy: -137.852191
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -484.007181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.007181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.685917 (E_RNA)
where:
Base-Base interactions energy: -353.915
where: short stacking energy: -131.536
Base-Backbone interact. energy: -0.018
local terms energy: -130.753204
where:
bonds (distance) C4'-P energy: -20.825
bonds (distance) P-C4' energy: -21.660
flat angles C4'-P-C4' energy: -24.669
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -43.252
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: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -557.816700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.816700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.975488 (E_RNA)
where:
Base-Base interactions energy: -389.134
where: short stacking energy: -149.643
Base-Backbone interact. energy: -0.000
local terms energy: -168.841201
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -26.311
tors. eta vs tors. theta energy: -47.481
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -541.339039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.339039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.561227 (E_RNA)
where:
Base-Base interactions energy: -385.365
where: short stacking energy: -146.823
Base-Backbone interact. energy: -0.005
local terms energy: -156.190584
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -546.080802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.080802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.421456 (E_RNA)
where:
Base-Base interactions energy: -390.432
where: short stacking energy: -156.685
Base-Backbone interact. energy: -0.002
local terms energy: -155.988047
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -48.906
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: 158
Temperature: 1.050000
Total energy: -524.969698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.969698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.124370 (E_RNA)
where:
Base-Base interactions energy: -374.220
where: short stacking energy: -149.165
Base-Backbone interact. energy: -0.192
local terms energy: -150.712554
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -526.258774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.258774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.251837 (E_RNA)
where:
Base-Base interactions energy: -376.275
where: short stacking energy: -144.480
Base-Backbone interact. energy: -0.002
local terms energy: -150.974860
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -44.627
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: 1
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -531.840144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.840144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.928291 (E_RNA)
where:
Base-Base interactions energy: -390.598
where: short stacking energy: -158.453
Base-Backbone interact. energy: -0.123
local terms energy: -141.207374
where:
bonds (distance) C4'-P energy: -19.143
bonds (distance) P-C4' energy: -25.920
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -517.154199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.458021 (E_RNA)
where:
Base-Base interactions energy: -369.018
where: short stacking energy: -140.791
Base-Backbone interact. energy: -0.002
local terms energy: -148.438072
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -48.165
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -495.289745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.289745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.888697 (E_RNA)
where:
Base-Base interactions energy: -356.712
where: short stacking energy: -135.342
Base-Backbone interact. energy: -0.126
local terms energy: -139.688874
where:
bonds (distance) C4'-P energy: -22.789
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -27.844
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -43.770
Dist. restrs. and SS energy: 0.599 (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: 9
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -501.781697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.781697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.587728 (E_RNA)
where:
Base-Base interactions energy: -369.635
where: short stacking energy: -141.413
Base-Backbone interact. energy: -0.310
local terms energy: -132.643421
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -26.700
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -41.864
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -487.867464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.867464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.681493 (E_RNA)
where:
Base-Base interactions energy: -355.146
where: short stacking energy: -138.802
Base-Backbone interact. energy: -0.017
local terms energy: -133.518189
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -41.751
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -560.688152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.688152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.352350 (E_RNA)
where:
Base-Base interactions energy: -399.162
where: short stacking energy: -160.025
Base-Backbone interact. energy: -0.005
local terms energy: -162.184977
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -33.284
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -46.793
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: 2, replica: 6
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -554.273077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.273077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.640067 (E_RNA)
where:
Base-Base interactions energy: -387.502
where: short stacking energy: -151.372
Base-Backbone interact. energy: -0.087
local terms energy: -167.050886
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -32.611
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -48.820
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -547.448376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.448376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.827434 (E_RNA)
where:
Base-Base interactions energy: -387.188
where: short stacking energy: -144.979
Base-Backbone interact. energy: -0.001
local terms energy: -160.638900
where:
bonds (distance) C4'-P energy: -31.923
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -45.823
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -527.385406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.385406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.682883 (E_RNA)
where:
Base-Base interactions energy: -389.112
where: short stacking energy: -149.666
Base-Backbone interact. energy: -0.008
local terms energy: -138.563101
where:
bonds (distance) C4'-P energy: -19.523
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -44.706
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -531.377051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.377051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.869486 (E_RNA)
where:
Base-Base interactions energy: -383.362
where: short stacking energy: -153.200
Base-Backbone interact. energy: -0.180
local terms energy: -148.327252
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -514.265900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.265900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.794354 (E_RNA)
where:
Base-Base interactions energy: -365.468
where: short stacking energy: -144.730
Base-Backbone interact. energy: -0.002
local terms energy: -149.324719
where:
bonds (distance) C4'-P energy: -22.417
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -44.034
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -513.167560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.167560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.369502 (E_RNA)
where:
Base-Base interactions energy: -370.665
where: short stacking energy: -136.812
Base-Backbone interact. energy: -0.066
local terms energy: -142.677882
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -23.664
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -43.414
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -512.324434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.324434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.264372 (E_RNA)
where:
Base-Base interactions energy: -371.802
where: short stacking energy: -141.216
Base-Backbone interact. energy: -0.211
local terms energy: -141.251208
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -43.075
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: 9, replica: 2
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -490.021021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.021021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.537269 (E_RNA)
where:
Base-Base interactions energy: -363.232
where: short stacking energy: -138.371
Base-Backbone interact. energy: -0.205
local terms energy: -128.101004
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -23.246
flat angles C4'-P-C4' energy: -19.873
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -41.923
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: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -494.824261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.824261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.159447 (E_RNA)
where:
Base-Base interactions energy: -364.966
where: short stacking energy: -137.110
Base-Backbone interact. energy: -0.318
local terms energy: -129.875671
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -38.364
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: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -545.615382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.615382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.286264 (E_RNA)
where:
Base-Base interactions energy: -386.039
where: short stacking energy: -149.923
Base-Backbone interact. energy: -0.037
local terms energy: -160.210343
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -45.584
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: 2, replica: 6
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -541.210733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.210733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.915025 (E_RNA)
where:
Base-Base interactions energy: -385.094
where: short stacking energy: -148.979
Base-Backbone interact. energy: 0.212
local terms energy: -157.033071
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -47.451
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -549.365950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.365950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.077924 (E_RNA)
where:
Base-Base interactions energy: -387.989
where: short stacking energy: -156.931
Base-Backbone interact. energy: -0.507
local terms energy: -161.582091
where:
bonds (distance) C4'-P energy: -30.966
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -47.730
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: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -530.753280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.753280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.960103 (E_RNA)
where:
Base-Base interactions energy: -384.581
where: short stacking energy: -149.465
Base-Backbone interact. energy: -0.000
local terms energy: -146.378854
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -46.629
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: 3
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -522.315318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.315318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.683327 (E_RNA)
where:
Base-Base interactions energy: -375.900
where: short stacking energy: -141.386
Base-Backbone interact. energy: -0.009
local terms energy: -146.774432
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -24.305
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -528.004709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.979725 (E_RNA)
where:
Base-Base interactions energy: -381.336
where: short stacking energy: -147.053
Base-Backbone interact. energy: -0.100
local terms energy: -147.543790
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -25.896
flat angles C4'-P-C4' energy: -26.146
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -49.759
Dist. restrs. and SS energy: 0.975 (S_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: 160
Temperature: 1.200000
Total energy: -499.545377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.545377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.353344 (E_RNA)
where:
Base-Base interactions energy: -366.699
where: short stacking energy: -135.623
Base-Backbone interact. energy: -0.171
local terms energy: -134.221868
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -20.850
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -40.161
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -493.357405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.706745 (E_RNA)
where:
Base-Base interactions energy: -353.303
where: short stacking energy: -130.578
Base-Backbone interact. energy: -0.019
local terms energy: -140.385331
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -38.705
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -488.420059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.420059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.689037 (E_RNA)
where:
Base-Base interactions energy: -360.829
where: short stacking energy: -136.851
Base-Backbone interact. energy: -0.159
local terms energy: -127.700493
where:
bonds (distance) C4'-P energy: -10.502
bonds (distance) P-C4' energy: -24.056
flat angles C4'-P-C4' energy: -25.914
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -469.900262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.900262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.082046 (E_RNA)
where:
Base-Base interactions energy: -356.652
where: short stacking energy: -138.103
Base-Backbone interact. energy: -0.171
local terms energy: -114.258694
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -21.182
flat angles P-C4'-P energy: -12.875
tors. eta vs tors. theta energy: -44.054
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -554.201045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.201045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.978336 (E_RNA)
where:
Base-Base interactions energy: -386.911
where: short stacking energy: -147.451
Base-Backbone interact. energy: -0.002
local terms energy: -168.066171
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -49.922
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: 7
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -555.081051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.081051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.662447 (E_RNA)
where:
Base-Base interactions energy: -390.588
where: short stacking energy: -150.010
Base-Backbone interact. energy: -0.000
local terms energy: -165.073795
where:
bonds (distance) C4'-P energy: -32.529
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -49.748
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: 6
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -546.487243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.487243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.946530 (E_RNA)
where:
Base-Base interactions energy: -387.909
where: short stacking energy: -148.879
Base-Backbone interact. energy: -0.020
local terms energy: -159.016965
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -37.091
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -46.180
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: 5
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -524.397592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.397592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.624936 (E_RNA)
where:
Base-Base interactions energy: -378.702
where: short stacking energy: -143.718
Base-Backbone interact. energy: -0.007
local terms energy: -145.915722
where:
bonds (distance) C4'-P energy: -32.047
bonds (distance) P-C4' energy: -24.368
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -18.136
tors. eta vs tors. theta energy: -42.733
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: 3
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -525.800282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.800282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.152381 (E_RNA)
where:
Base-Base interactions energy: -370.806
where: short stacking energy: -142.386
Base-Backbone interact. energy: -0.004
local terms energy: -155.342538
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -34.779
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -532.078176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.078176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.560823 (E_RNA)
where:
Base-Base interactions energy: -387.014
where: short stacking energy: -149.214
Base-Backbone interact. energy: -0.046
local terms energy: -145.500571
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -27.837
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -521.278204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.278204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.711735 (E_RNA)
where:
Base-Base interactions energy: -369.194
where: short stacking energy: -140.716
Base-Backbone interact. energy: -0.590
local terms energy: -151.927753
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -43.508
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: 8, replica: 1
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -516.529633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.129973 (E_RNA)
where:
Base-Base interactions energy: -378.989
where: short stacking energy: -147.395
Base-Backbone interact. energy: -0.124
local terms energy: -138.016415
where:
bonds (distance) C4'-P energy: -29.388
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -47.357
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: 10
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -494.960054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.960054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.013331 (E_RNA)
where:
Base-Base interactions energy: -358.561
where: short stacking energy: -138.165
Base-Backbone interact. energy: -0.062
local terms energy: -137.391117
where:
bonds (distance) C4'-P energy: -17.342
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -43.116
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: 10, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -483.531879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.531879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.116806 (E_RNA)
where:
Base-Base interactions energy: -364.093
where: short stacking energy: -139.251
Base-Backbone interact. energy: -0.075
local terms energy: -120.240318
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -20.082
flat angles C4'-P-C4' energy: -22.184
flat angles P-C4'-P energy: -14.204
tors. eta vs tors. theta energy: -42.317
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -558.632906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.632906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.870647 (E_RNA)
where:
Base-Base interactions energy: -403.034
where: short stacking energy: -145.597
Base-Backbone interact. energy: -0.007
local terms energy: -155.829753
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -27.757
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -561.511174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.511174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.661488 (E_RNA)
where:
Base-Base interactions energy: -392.270
where: short stacking energy: -157.162
Base-Backbone interact. energy: -0.001
local terms energy: -169.737123
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -33.474
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -536.457258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.457258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.666131 (E_RNA)
where:
Base-Base interactions energy: -385.266
where: short stacking energy: -156.160
Base-Backbone interact. energy: -0.002
local terms energy: -151.397577
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -22.016
flat angles C4'-P-C4' energy: -33.675
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -535.991593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.991593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.322930 (E_RNA)
where:
Base-Base interactions energy: -385.139
where: short stacking energy: -153.709
Base-Backbone interact. energy: 2.352
local terms energy: -153.535449
where:
bonds (distance) C4'-P energy: -22.576
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -47.992
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -530.253037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.253037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.810204 (E_RNA)
where:
Base-Base interactions energy: -379.731
where: short stacking energy: -151.238
Base-Backbone interact. energy: -0.010
local terms energy: -151.068683
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -49.232
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -518.394192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.394192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.150352 (E_RNA)
where:
Base-Base interactions energy: -379.294
where: short stacking energy: -146.058
Base-Backbone interact. energy: -0.001
local terms energy: -139.855614
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -46.760
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: 7, replica: 1
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -512.828031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.828031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.094435 (E_RNA)
where:
Base-Base interactions energy: -369.661
where: short stacking energy: -140.863
Base-Backbone interact. energy: -0.293
local terms energy: -143.140012
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -45.557
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: 8, replica: 9
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -502.764148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.764148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.243039 (E_RNA)
where:
Base-Base interactions energy: -363.081
where: short stacking energy: -138.979
Base-Backbone interact. energy: -0.010
local terms energy: -140.152270
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -25.750
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -44.059
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -498.515893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.515893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.111596 (E_RNA)
where:
Base-Base interactions energy: -361.397
where: short stacking energy: -135.541
Base-Backbone interact. energy: -0.010
local terms energy: -137.704883
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -22.441
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -42.988
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: 10
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -484.015889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.015889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.172333 (E_RNA)
where:
Base-Base interactions energy: -352.748
where: short stacking energy: -134.491
Base-Backbone interact. energy: -0.004
local terms energy: -131.419728
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -15.488
tors. eta vs tors. theta energy: -42.783
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: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -562.671738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.671738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.158480 (E_RNA)
where:
Base-Base interactions energy: -395.655
where: short stacking energy: -158.039
Base-Backbone interact. energy: -0.002
local terms energy: -167.501851
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -34.041
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -49.890
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: 5
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -541.827727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.827727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.268400 (E_RNA)
where:
Base-Base interactions energy: -386.393
where: short stacking energy: -154.469
Base-Backbone interact. energy: -0.247
local terms energy: -155.628800
where:
bonds (distance) C4'-P energy: -20.426
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -49.095
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: 7
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -547.017360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.017360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.994040 (E_RNA)
where:
Base-Base interactions energy: -386.742
where: short stacking energy: -145.308
Base-Backbone interact. energy: -0.686
local terms energy: -160.566601
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -46.445
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: 8
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -543.114709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.114709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.181844 (E_RNA)
where:
Base-Base interactions energy: -386.053
where: short stacking energy: -154.103
Base-Backbone interact. energy: -0.000
local terms energy: -157.128775
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -26.885
tors. eta vs tors. theta energy: -47.041
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: 163
Temperature: 1.100000
Total energy: -519.751737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.751737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.944230 (E_RNA)
where:
Base-Base interactions energy: -377.459
where: short stacking energy: -145.140
Base-Backbone interact. energy: -0.714
local terms energy: -141.771322
where:
bonds (distance) C4'-P energy: -20.417
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -41.974
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: 1
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -525.946770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.217623 (E_RNA)
where:
Base-Base interactions energy: -375.795
where: short stacking energy: -144.707
Base-Backbone interact. energy: -0.629
local terms energy: -149.794199
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -50.372
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -513.542871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.542871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.850660 (E_RNA)
where:
Base-Base interactions energy: -368.148
where: short stacking energy: -140.813
Base-Backbone interact. energy: -0.009
local terms energy: -145.693399
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -44.645
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: 2
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -512.711349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.711349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.056674 (E_RNA)
where:
Base-Base interactions energy: -366.555
where: short stacking energy: -145.840
Base-Backbone interact. energy: -0.134
local terms energy: -146.367234
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -45.302
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: 9, replica: 9
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -492.815506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.815506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.136408 (E_RNA)
where:
Base-Base interactions energy: -370.348
where: short stacking energy: -151.404
Base-Backbone interact. energy: -0.490
local terms energy: -123.298271
where:
bonds (distance) C4'-P energy: -13.732
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -22.299
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -45.076
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: 10, replica: 10
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -484.125087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.125087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.894446 (E_RNA)
where:
Base-Base interactions energy: -350.424
where: short stacking energy: -132.962
Base-Backbone interact. energy: -0.036
local terms energy: -134.434168
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -23.906
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -41.315
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: 1, replica: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -558.697560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.697560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.062499 (E_RNA)
where:
Base-Base interactions energy: -391.424
where: short stacking energy: -154.719
Base-Backbone interact. energy: -0.296
local terms energy: -167.342125
where:
bonds (distance) C4'-P energy: -31.729
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -25.863
tors. eta vs tors. theta energy: -46.947
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: 2, replica: 4
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -545.956584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.956584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.178563 (E_RNA)
where:
Base-Base interactions energy: -385.074
where: short stacking energy: -154.784
Base-Backbone interact. energy: -0.039
local terms energy: -161.065666
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -548.225389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.225389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.746939 (E_RNA)
where:
Base-Base interactions energy: -392.333
where: short stacking energy: -155.180
Base-Backbone interact. energy: -0.046
local terms energy: -156.481231
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -24.179
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -541.904765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.904765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.728263 (E_RNA)
where:
Base-Base interactions energy: -397.470
where: short stacking energy: -154.895
Base-Backbone interact. energy: -0.290
local terms energy: -144.968472
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -46.632
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: 5, replica: 1
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -528.022819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.022819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.238600 (E_RNA)
where:
Base-Base interactions energy: -373.169
where: short stacking energy: -146.456
Base-Backbone interact. energy: 0.273
local terms energy: -155.418357
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -49.587
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -512.751620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.751620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.909399 (E_RNA)
where:
Base-Base interactions energy: -365.922
where: short stacking energy: -142.448
Base-Backbone interact. energy: -0.001
local terms energy: -147.325570
where:
bonds (distance) C4'-P energy: -27.308
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -42.947
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -523.226850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.226850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.733905 (E_RNA)
where:
Base-Base interactions energy: -371.228
where: short stacking energy: -144.314
Base-Backbone interact. energy: -0.001
local terms energy: -152.504918
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -23.142
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -498.497266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.497266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.059933 (E_RNA)
where:
Base-Base interactions energy: -359.528
where: short stacking energy: -135.059
Base-Backbone interact. energy: -0.001
local terms energy: -139.530836
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -41.470
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -490.836895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.836895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.412116 (E_RNA)
where:
Base-Base interactions energy: -369.394
where: short stacking energy: -137.846
Base-Backbone interact. energy: -0.171
local terms energy: -121.847130
where:
bonds (distance) C4'-P energy: -12.107
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -23.538
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -41.877
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -485.550357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.550357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.371976 (E_RNA)
where:
Base-Base interactions energy: -360.820
where: short stacking energy: -138.747
Base-Backbone interact. energy: -0.187
local terms energy: -125.365168
where:
bonds (distance) C4'-P energy: -20.964
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -24.054
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -45.933
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -552.926243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.926243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.194115 (E_RNA)
where:
Base-Base interactions energy: -399.588
where: short stacking energy: -154.583
Base-Backbone interact. energy: -0.125
local terms energy: -153.481211
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -44.863
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -556.324275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.324275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.513870 (E_RNA)
where:
Base-Base interactions energy: -401.191
where: short stacking energy: -157.572
Base-Backbone interact. energy: -0.002
local terms energy: -155.320981
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -540.547515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.547515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.850168 (E_RNA)
where:
Base-Base interactions energy: -385.522
where: short stacking energy: -151.687
Base-Backbone interact. energy: -0.004
local terms energy: -155.324046
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -46.769
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -525.482553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.482553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.657303 (E_RNA)
where:
Base-Base interactions energy: -381.116
where: short stacking energy: -144.450
Base-Backbone interact. energy: -0.001
local terms energy: -145.063229
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -21.836
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -44.778
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -524.204295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.204295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.731731 (E_RNA)
where:
Base-Base interactions energy: -372.133
where: short stacking energy: -140.169
Base-Backbone interact. energy: -0.084
local terms energy: -152.514473
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -22.960
flat angles C4'-P-C4' energy: -29.554
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -45.700
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -517.317138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.317138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.221129 (E_RNA)
where:
Base-Base interactions energy: -369.716
where: short stacking energy: -145.624
Base-Backbone interact. energy: -0.002
local terms energy: -148.502936
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -45.174
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -506.398967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.398967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.809020 (E_RNA)
where:
Base-Base interactions energy: -371.746
where: short stacking energy: -141.423
Base-Backbone interact. energy: 0.005
local terms energy: -135.068168
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -25.025
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -45.068
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: 8, replica: 10
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -504.929335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.929335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.999246 (E_RNA)
where:
Base-Base interactions energy: -369.826
where: short stacking energy: -143.009
Base-Backbone interact. energy: -0.048
local terms energy: -135.125492
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -25.706
flat angles C4'-P-C4' energy: -21.388
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -43.356
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -493.092509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.092509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.267898 (E_RNA)
where:
Base-Base interactions energy: -366.454
where: short stacking energy: -140.006
Base-Backbone interact. energy: -0.031
local terms energy: -126.782537
where:
bonds (distance) C4'-P energy: -12.263
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -41.117
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -488.609270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.609270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.782176 (E_RNA)
where:
Base-Base interactions energy: -360.953
where: short stacking energy: -135.304
Base-Backbone interact. energy: -0.220
local terms energy: -127.609191
where:
bonds (distance) C4'-P energy: -23.045
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -26.386
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -37.576
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -562.876996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.876996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.099214 (E_RNA)
where:
Base-Base interactions energy: -394.190
where: short stacking energy: -157.661
Base-Backbone interact. energy: -0.005
local terms energy: -168.904699
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -49.206
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: 2, replica: 5
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -545.083609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.083609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.178807 (E_RNA)
where:
Base-Base interactions energy: -384.967
where: short stacking energy: -142.024
Base-Backbone interact. energy: -0.239
local terms energy: -159.973536
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -50.366
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -541.687110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.687110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.087611 (E_RNA)
where:
Base-Base interactions energy: -388.792
where: short stacking energy: -149.934
Base-Backbone interact. energy: -0.007
local terms energy: -153.288672
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -48.718
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -537.430169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.430169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.813447 (E_RNA)
where:
Base-Base interactions energy: -374.514
where: short stacking energy: -149.040
Base-Backbone interact. energy: -0.042
local terms energy: -163.257468
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -50.742
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -530.914144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.914144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.668170 (E_RNA)
where:
Base-Base interactions energy: -389.701
where: short stacking energy: -155.223
Base-Backbone interact. energy: -0.001
local terms energy: -141.966156
where:
bonds (distance) C4'-P energy: -17.061
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -509.356802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.356802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.673886 (E_RNA)
where:
Base-Base interactions energy: -375.504
where: short stacking energy: -141.075
Base-Backbone interact. energy: 0.352
local terms energy: -134.522122
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -15.292
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -42.715
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: 10
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -517.749333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.749333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.882814 (E_RNA)
where:
Base-Base interactions energy: -370.449
where: short stacking energy: -140.948
Base-Backbone interact. energy: -0.018
local terms energy: -147.415463
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -22.424
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -19.953
tors. eta vs tors. theta energy: -45.920
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -505.141656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.141656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.413364 (E_RNA)
where:
Base-Base interactions energy: -365.387
where: short stacking energy: -142.108
Base-Backbone interact. energy: -0.085
local terms energy: -140.511393
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -25.181
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -45.195
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -490.506908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.506908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.708453 (E_RNA)
where:
Base-Base interactions energy: -358.821
where: short stacking energy: -127.901
Base-Backbone interact. energy: -1.242
local terms energy: -130.644579
where:
bonds (distance) C4'-P energy: -18.879
bonds (distance) P-C4' energy: -21.156
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -43.513
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -481.748515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.748515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.402200 (E_RNA)
where:
Base-Base interactions energy: -353.538
where: short stacking energy: -133.582
Base-Backbone interact. energy: -0.017
local terms energy: -128.847333
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -20.736
flat angles C4'-P-C4' energy: -23.438
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -41.170
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -558.643893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.643893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.881374 (E_RNA)
where:
Base-Base interactions energy: -390.683
where: short stacking energy: -155.480
Base-Backbone interact. energy: -0.002
local terms energy: -168.196842
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -47.730
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: 5
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -545.683948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.695903 (E_RNA)
where:
Base-Base interactions energy: -388.848
where: short stacking energy: -152.689
Base-Backbone interact. energy: 0.608
local terms energy: -158.455469
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -25.106
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -48.246
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: 3, replica: 1
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -543.073978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.073978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.005798 (E_RNA)
where:
Base-Base interactions energy: -382.316
where: short stacking energy: -151.924
Base-Backbone interact. energy: -0.044
local terms energy: -161.645437
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -50.657
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: 4, replica: 3
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -545.242814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.242814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.814933 (E_RNA)
where:
Base-Base interactions energy: -387.751
where: short stacking energy: -149.486
Base-Backbone interact. energy: -0.041
local terms energy: -158.022313
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -49.984
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: 4
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -529.142869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.142869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.414318 (E_RNA)
where:
Base-Base interactions energy: -375.498
where: short stacking energy: -141.362
Base-Backbone interact. energy: -0.042
local terms energy: -153.874446
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -517.436262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.796547 (E_RNA)
where:
Base-Base interactions energy: -365.687
where: short stacking energy: -143.447
Base-Backbone interact. energy: -0.000
local terms energy: -152.109664
where:
bonds (distance) C4'-P energy: -32.492
bonds (distance) P-C4' energy: -22.490
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -44.902
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -517.903520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.903520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.304986 (E_RNA)
where:
Base-Base interactions energy: -373.259
where: short stacking energy: -137.660
Base-Backbone interact. energy: -0.540
local terms energy: -144.506099
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -19.943
tors. eta vs tors. theta energy: -47.668
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -527.555341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.555341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.256905 (E_RNA)
where:
Base-Base interactions energy: -376.147
where: short stacking energy: -143.338
Base-Backbone interact. energy: -0.017
local terms energy: -152.092685
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -47.481
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -467.676111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.676111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.680983 (E_RNA)
where:
Base-Base interactions energy: -347.708
where: short stacking energy: -130.093
Base-Backbone interact. energy: -2.013
local terms energy: -120.074771
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -15.272
flat angles C4'-P-C4' energy: -25.422
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -38.836
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -485.434813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.434813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.930062 (E_RNA)
where:
Base-Base interactions energy: -354.891
where: short stacking energy: -136.318
Base-Backbone interact. energy: -0.026
local terms energy: -131.775821
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -22.454
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -39.881
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -559.785851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.785851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.917525 (E_RNA)
where:
Base-Base interactions energy: -399.618
where: short stacking energy: -150.999
Base-Backbone interact. energy: -0.043
local terms energy: -160.255780
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -48.238
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -554.930393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.930393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.239270 (E_RNA)
where:
Base-Base interactions energy: -396.248
where: short stacking energy: -161.558
Base-Backbone interact. energy: -0.002
local terms energy: -158.989080
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -50.211
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: 3
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -557.262804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.262804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.475915 (E_RNA)
where:
Base-Base interactions energy: -388.610
where: short stacking energy: -152.664
Base-Backbone interact. energy: -0.282
local terms energy: -168.584441
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -48.153
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -540.180950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.180950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.284760 (E_RNA)
where:
Base-Base interactions energy: -380.492
where: short stacking energy: -147.045
Base-Backbone interact. energy: -0.004
local terms energy: -160.788566
where:
bonds (distance) C4'-P energy: -29.218
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -46.758
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: 5, replica: 4
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -511.311475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.311475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.541292 (E_RNA)
where:
Base-Base interactions energy: -373.341
where: short stacking energy: -135.683
Base-Backbone interact. energy: -0.061
local terms energy: -138.139560
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -44.501
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: 7
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -509.110505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.110505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.562724 (E_RNA)
where:
Base-Base interactions energy: -366.171
where: short stacking energy: -139.916
Base-Backbone interact. energy: -0.001
local terms energy: -143.390956
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -43.103
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: 10
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -521.179202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.179202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.264997 (E_RNA)
where:
Base-Base interactions energy: -375.986
where: short stacking energy: -146.845
Base-Backbone interact. energy: -0.124
local terms energy: -145.155780
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -47.657
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -492.104220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.104220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.840391 (E_RNA)
where:
Base-Base interactions energy: -360.521
where: short stacking energy: -142.790
Base-Backbone interact. energy: -0.001
local terms energy: -132.318234
where:
bonds (distance) C4'-P energy: -16.758
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -25.306
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -44.584
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -494.092481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.092481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.304811 (E_RNA)
where:
Base-Base interactions energy: -354.220
where: short stacking energy: -131.838
Base-Backbone interact. energy: -0.006
local terms energy: -140.078660
where:
bonds (distance) C4'-P energy: -17.184
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -33.252
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -41.179
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: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -490.412069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.412069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.841220 (E_RNA)
where:
Base-Base interactions energy: -350.453
where: short stacking energy: -127.808
Base-Backbone interact. energy: -0.002
local terms energy: -141.012002
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -19.668
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -563.966462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.966462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.358721 (E_RNA)
where:
Base-Base interactions energy: -399.097
where: short stacking energy: -155.992
Base-Backbone interact. energy: -0.165
local terms energy: -165.096523
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -50.480
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: 2, replica: 8
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -555.745307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.745307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.115702 (E_RNA)
where:
Base-Base interactions energy: -399.544
where: short stacking energy: -157.507
Base-Backbone interact. energy: -0.122
local terms energy: -156.450011
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -50.740
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -539.174668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.174668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.424866 (E_RNA)
where:
Base-Base interactions energy: -383.285
where: short stacking energy: -150.915
Base-Backbone interact. energy: -0.293
local terms energy: -155.847336
where:
bonds (distance) C4'-P energy: -21.544
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -528.721503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.721503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.874907 (E_RNA)
where:
Base-Base interactions energy: -383.083
where: short stacking energy: -149.818
Base-Backbone interact. energy: -0.002
local terms energy: -145.789987
where:
bonds (distance) C4'-P energy: -19.132
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -46.322
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -535.177978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.177978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.553085 (E_RNA)
where:
Base-Base interactions energy: -382.333
where: short stacking energy: -148.890
Base-Backbone interact. energy: -0.001
local terms energy: -153.812476
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -27.212
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -523.192649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.192649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.525223 (E_RNA)
where:
Base-Base interactions energy: -374.266
where: short stacking energy: -147.545
Base-Backbone interact. energy: -0.036
local terms energy: -149.223447
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -46.334
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: 7
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -504.341058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.341058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.406527 (E_RNA)
where:
Base-Base interactions energy: -365.793
where: short stacking energy: -143.025
Base-Backbone interact. energy: -0.070
local terms energy: -138.543925
where:
bonds (distance) C4'-P energy: -16.426
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -41.671
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -500.776184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.776184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.040234 (E_RNA)
where:
Base-Base interactions energy: -367.458
where: short stacking energy: -143.497
Base-Backbone interact. energy: -0.764
local terms energy: -132.818208
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -22.051
flat angles P-C4'-P energy: -14.486
tors. eta vs tors. theta energy: -41.262
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -512.213520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.213520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.328405 (E_RNA)
where:
Base-Base interactions energy: -367.612
where: short stacking energy: -135.235
Base-Backbone interact. energy: -0.031
local terms energy: -144.685006
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -44.322
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -481.515818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.515818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.124399 (E_RNA)
where:
Base-Base interactions energy: -358.040
where: short stacking energy: -126.007
Base-Backbone interact. energy: -0.103
local terms energy: -123.981453
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -39.798
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: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -559.181324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.181324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.446521 (E_RNA)
where:
Base-Base interactions energy: -398.369
where: short stacking energy: -154.880
Base-Backbone interact. energy: -0.000
local terms energy: -161.077207
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -48.291
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -550.155134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.155134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.088566 (E_RNA)
where:
Base-Base interactions energy: -392.465
where: short stacking energy: -155.936
Base-Backbone interact. energy: -0.003
local terms energy: -158.620096
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -24.860
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -51.912
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: 3, replica: 4
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -534.067241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.067241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.321674 (E_RNA)
where:
Base-Base interactions energy: -379.865
where: short stacking energy: -147.272
Base-Backbone interact. energy: -0.002
local terms energy: -154.455397
where:
bonds (distance) C4'-P energy: -31.481
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -40.581
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -532.746674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.746674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.100749 (E_RNA)
where:
Base-Base interactions energy: -382.111
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.003
local terms energy: -150.987307
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -45.178
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: 5, replica: 10
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -534.072416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.733393 (E_RNA)
where:
Base-Base interactions energy: -383.339
where: short stacking energy: -150.437
Base-Backbone interact. energy: -0.002
local terms energy: -151.791430
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -520.334982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.534800 (E_RNA)
where:
Base-Base interactions energy: -383.661
where: short stacking energy: -146.929
Base-Backbone interact. energy: -0.003
local terms energy: -136.870795
where:
bonds (distance) C4'-P energy: -26.248
bonds (distance) P-C4' energy: -26.095
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -514.378603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.378603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.850842 (E_RNA)
where:
Base-Base interactions energy: -369.901
where: short stacking energy: -135.322
Base-Backbone interact. energy: -0.202
local terms energy: -144.826675
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -23.061
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -41.633
Dist. restrs. and SS energy: 0.472 (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: 7
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -513.410611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.410611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.537323 (E_RNA)
where:
Base-Base interactions energy: -365.234
where: short stacking energy: -138.950
Base-Backbone interact. energy: -0.004
local terms energy: -148.299293
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -26.068
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -45.365
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: 9, replica: 6
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -505.194862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.194862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.654769 (E_RNA)
where:
Base-Base interactions energy: -361.097
where: short stacking energy: -143.035
Base-Backbone interact. energy: -0.044
local terms energy: -146.546951
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -30.429
flat angles C4'-P-C4' energy: -25.661
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -45.763
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -500.363692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.363692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.604170 (E_RNA)
where:
Base-Base interactions energy: -365.280
where: short stacking energy: -144.279
Base-Backbone interact. energy: -0.242
local terms energy: -135.082072
where:
bonds (distance) C4'-P energy: -20.727
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -15.618
tors. eta vs tors. theta energy: -45.032
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: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -560.111152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.111152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.152737 (E_RNA)
where:
Base-Base interactions energy: -401.860
where: short stacking energy: -159.565
Base-Backbone interact. energy: -0.001
local terms energy: -158.292566
where:
bonds (distance) C4'-P energy: -22.364
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -547.465392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.465392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.601578 (E_RNA)
where:
Base-Base interactions energy: -385.230
where: short stacking energy: -149.991
Base-Backbone interact. energy: -0.237
local terms energy: -162.134684
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -33.792
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -541.662189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.662189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.792710 (E_RNA)
where:
Base-Base interactions energy: -382.778
where: short stacking energy: -152.481
Base-Backbone interact. energy: -0.623
local terms energy: -160.391577
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -49.698
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -528.798489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.798489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.570350 (E_RNA)
where:
Base-Base interactions energy: -379.256
where: short stacking energy: -153.563
Base-Backbone interact. energy: -0.078
local terms energy: -150.236736
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -48.368
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: 5, replica: 3
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -515.742979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.742979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.083187 (E_RNA)
where:
Base-Base interactions energy: -380.630
where: short stacking energy: -145.773
Base-Backbone interact. energy: -0.004
local terms energy: -135.449745
where:
bonds (distance) C4'-P energy: -21.323
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -26.819
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -43.232
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -525.144218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.144218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.625754 (E_RNA)
where:
Base-Base interactions energy: -378.136
where: short stacking energy: -146.241
Base-Backbone interact. energy: -0.003
local terms energy: -147.487551
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -31.625
flat angles P-C4'-P energy: -15.910
tors. eta vs tors. theta energy: -42.394
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -506.109554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.109554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.860848 (E_RNA)
where:
Base-Base interactions energy: -362.761
where: short stacking energy: -133.024
Base-Backbone interact. energy: 0.455
local terms energy: -144.790542
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -40.097
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -510.325243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.325243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.709315 (E_RNA)
where:
Base-Base interactions energy: -364.637
where: short stacking energy: -147.810
Base-Backbone interact. energy: -0.247
local terms energy: -146.824660
where:
bonds (distance) C4'-P energy: -14.794
bonds (distance) P-C4' energy: -23.636
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -490.461188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.461188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.018339 (E_RNA)
where:
Base-Base interactions energy: -357.223
where: short stacking energy: -141.662
Base-Backbone interact. energy: -0.010
local terms energy: -133.956640
where:
bonds (distance) C4'-P energy: -16.356
bonds (distance) P-C4' energy: -22.397
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -45.747
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -483.345276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.345276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.573879 (E_RNA)
where:
Base-Base interactions energy: -356.438
where: short stacking energy: -138.008
Base-Backbone interact. energy: -0.261
local terms energy: -126.874598
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -21.816
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -39.211
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: 1, replica: 4
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -554.349559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.504181 (E_RNA)
where:
Base-Base interactions energy: -398.856
where: short stacking energy: -148.983
Base-Backbone interact. energy: -0.182
local terms energy: -155.465594
where:
bonds (distance) C4'-P energy: -26.035
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -557.337914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.337914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.621002 (E_RNA)
where:
Base-Base interactions energy: -399.168
where: short stacking energy: -157.959
Base-Backbone interact. energy: -0.001
local terms energy: -158.741638
where:
bonds (distance) C4'-P energy: -21.790
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -50.576
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -534.304517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.304517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.759117 (E_RNA)
where:
Base-Base interactions energy: -386.575
where: short stacking energy: -154.803
Base-Backbone interact. energy: -0.081
local terms energy: -148.103856
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -22.517
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -23.763
tors. eta vs tors. theta energy: -48.336
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: 5
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -542.346363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.346363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.604327 (E_RNA)
where:
Base-Base interactions energy: -396.790
where: short stacking energy: -154.512
Base-Backbone interact. energy: -0.073
local terms energy: -147.135236
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -29.132
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -51.836
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -534.345185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.345185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.689586 (E_RNA)
where:
Base-Base interactions energy: -388.877
where: short stacking energy: -155.469
Base-Backbone interact. energy: -0.002
local terms energy: -145.810645
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -21.463
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -44.577
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -514.183742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.183742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.598204 (E_RNA)
where:
Base-Base interactions energy: -372.609
where: short stacking energy: -144.183
Base-Backbone interact. energy: 0.740
local terms energy: -142.729180
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -49.650
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -518.037621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.037621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.712829 (E_RNA)
where:
Base-Base interactions energy: -364.879
where: short stacking energy: -142.471
Base-Backbone interact. energy: -0.021
local terms energy: -154.055203
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -41.515
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -505.317719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.317719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.192063 (E_RNA)
where:
Base-Base interactions energy: -371.288
where: short stacking energy: -143.885
Base-Backbone interact. energy: -0.019
local terms energy: -134.885175
where:
bonds (distance) C4'-P energy: -18.696
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -42.703
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: 9, replica: 9
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -501.766329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.375290 (E_RNA)
where:
Base-Base interactions energy: -362.558
where: short stacking energy: -138.745
Base-Backbone interact. energy: -0.020
local terms energy: -139.797278
where:
bonds (distance) C4'-P energy: -20.815
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -493.570897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.570897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.848836 (E_RNA)
where:
Base-Base interactions energy: -350.496
where: short stacking energy: -136.726
Base-Backbone interact. energy: 0.102
local terms energy: -143.454655
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -42.653
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: 1, replica: 4
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -556.892339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.892339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.031423 (E_RNA)
where:
Base-Base interactions energy: -396.978
where: short stacking energy: -150.651
Base-Backbone interact. energy: -0.475
local terms energy: -159.578747
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -548.427076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.427076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.616676 (E_RNA)
where:
Base-Base interactions energy: -391.375
where: short stacking energy: -151.903
Base-Backbone interact. energy: -0.152
local terms energy: -157.090228
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -542.023456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.023456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.542541 (E_RNA)
where:
Base-Base interactions energy: -390.802
where: short stacking energy: -151.354
Base-Backbone interact. energy: -0.002
local terms energy: -151.739133
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -49.582
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: 4, replica: 2
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -540.935754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.935754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.463754 (E_RNA)
where:
Base-Base interactions energy: -391.282
where: short stacking energy: -154.509
Base-Backbone interact. energy: -0.004
local terms energy: -150.177557
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -48.108
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -527.439278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.439278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.753483 (E_RNA)
where:
Base-Base interactions energy: -373.789
where: short stacking energy: -144.612
Base-Backbone interact. energy: -0.004
local terms energy: -153.960374
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -46.591
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -529.171996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.171996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.254300 (E_RNA)
where:
Base-Base interactions energy: -373.769
where: short stacking energy: -144.315
Base-Backbone interact. energy: -0.053
local terms energy: -157.848689
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -512.286221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.286221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.248832 (E_RNA)
where:
Base-Base interactions energy: -359.027
where: short stacking energy: -143.341
Base-Backbone interact. energy: -0.012
local terms energy: -154.209941
where:
bonds (distance) C4'-P energy: -21.959
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -37.142
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -47.403
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: 8, replica: 9
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -503.793087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.793087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.882940 (E_RNA)
where:
Base-Base interactions energy: -359.643
where: short stacking energy: -132.231
Base-Backbone interact. energy: -0.021
local terms energy: -144.218831
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -45.687
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: 9, replica: 1
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -501.641760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.641760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.263343 (E_RNA)
where:
Base-Base interactions energy: -369.766
where: short stacking energy: -136.846
Base-Backbone interact. energy: -0.321
local terms energy: -132.684902
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -19.849
flat angles C4'-P-C4' energy: -19.814
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -45.372
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -488.388788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.707383 (E_RNA)
where:
Base-Base interactions energy: -357.581
where: short stacking energy: -143.408
Base-Backbone interact. energy: -0.637
local terms energy: -130.903012
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -17.313
flat angles C4'-P-C4' energy: -23.177
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -42.729
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -559.260265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.260265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.356170 (E_RNA)
where:
Base-Base interactions energy: -394.308
where: short stacking energy: -157.676
Base-Backbone interact. energy: -0.024
local terms energy: -165.024233
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -27.079
tors. eta vs tors. theta energy: -50.156
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -538.619005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.619005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.890152 (E_RNA)
where:
Base-Base interactions energy: -384.412
where: short stacking energy: -140.779
Base-Backbone interact. energy: -0.108
local terms energy: -154.370474
where:
bonds (distance) C4'-P energy: -33.079
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -540.527522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.527522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.620973 (E_RNA)
where:
Base-Base interactions energy: -382.085
where: short stacking energy: -144.589
Base-Backbone interact. energy: -0.001
local terms energy: -158.535201
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -540.322106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.322106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.716480 (E_RNA)
where:
Base-Base interactions energy: -381.669
where: short stacking energy: -150.454
Base-Backbone interact. energy: -0.014
local terms energy: -159.393313
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -513.880314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.880314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.106296 (E_RNA)
where:
Base-Base interactions energy: -365.061
where: short stacking energy: -138.283
Base-Backbone interact. energy: -0.216
local terms energy: -148.829299
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -45.163
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -518.567330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.567330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.829520 (E_RNA)
where:
Base-Base interactions energy: -371.970
where: short stacking energy: -145.707
Base-Backbone interact. energy: -0.003
local terms energy: -146.856151
where:
bonds (distance) C4'-P energy: -20.710
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -41.792
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -508.538525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.538525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.783068 (E_RNA)
where:
Base-Base interactions energy: -364.361
where: short stacking energy: -141.065
Base-Backbone interact. energy: -0.008
local terms energy: -144.414774
where:
bonds (distance) C4'-P energy: -19.959
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -41.882
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -501.331475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.331475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.039939 (E_RNA)
where:
Base-Base interactions energy: -361.298
where: short stacking energy: -138.034
Base-Backbone interact. energy: -0.256
local terms energy: -140.485242
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -44.095
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -505.166296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.166296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.749965 (E_RNA)
where:
Base-Base interactions energy: -365.615
where: short stacking energy: -143.340
Base-Backbone interact. energy: -0.601
local terms energy: -139.533149
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -19.531
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -19.047
tors. eta vs tors. theta energy: -45.606
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -479.755241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.755241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.331316 (E_RNA)
where:
Base-Base interactions energy: -357.485
where: short stacking energy: -131.327
Base-Backbone interact. energy: -0.156
local terms energy: -122.691177
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -23.871
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -39.874
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: 1, replica: 10
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -553.236915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.236915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.439764 (E_RNA)
where:
Base-Base interactions energy: -397.835
where: short stacking energy: -155.736
Base-Backbone interact. energy: -0.003
local terms energy: -155.601724
where:
bonds (distance) C4'-P energy: -21.328
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -48.658
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: 2
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -558.012535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.012535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.197091 (E_RNA)
where:
Base-Base interactions energy: -393.983
where: short stacking energy: -155.924
Base-Backbone interact. energy: -0.000
local terms energy: -164.213600
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -35.016
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -45.577
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -531.530368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.530368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.741450 (E_RNA)
where:
Base-Base interactions energy: -386.117
where: short stacking energy: -151.955
Base-Backbone interact. energy: -0.025
local terms energy: -145.598973
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -44.256
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -537.086847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.086847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.295914 (E_RNA)
where:
Base-Base interactions energy: -380.990
where: short stacking energy: -145.285
Base-Backbone interact. energy: -0.092
local terms energy: -156.213960
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -519.076887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.076887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.985115 (E_RNA)
where:
Base-Base interactions energy: -375.711
where: short stacking energy: -135.299
Base-Backbone interact. energy: -0.004
local terms energy: -144.269794
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -519.548016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.548016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.709549 (E_RNA)
where:
Base-Base interactions energy: -371.895
where: short stacking energy: -149.652
Base-Backbone interact. energy: -0.036
local terms energy: -147.777860
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -45.236
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: 5
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -508.410708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.410708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.008168 (E_RNA)
where:
Base-Base interactions energy: -369.153
where: short stacking energy: -150.445
Base-Backbone interact. energy: -0.001
local terms energy: -139.854026
where:
bonds (distance) C4'-P energy: -19.390
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -45.796
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: 7
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -515.392051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.392051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.476205 (E_RNA)
where:
Base-Base interactions energy: -374.442
where: short stacking energy: -138.921
Base-Backbone interact. energy: -0.095
local terms energy: -140.939080
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -24.758
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -44.184
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: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -496.163125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.163125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.324676 (E_RNA)
where:
Base-Base interactions energy: -361.818
where: short stacking energy: -141.271
Base-Backbone interact. energy: -0.086
local terms energy: -134.420693
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -12.781
tors. eta vs tors. theta energy: -40.322
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -475.646161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.646161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.325135 (E_RNA)
where:
Base-Base interactions energy: -351.086
where: short stacking energy: -131.419
Base-Backbone interact. energy: -0.331
local terms energy: -124.907644
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -19.314
flat angles C4'-P-C4' energy: -26.860
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -37.273
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: 2
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -557.779515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.856189 (E_RNA)
where:
Base-Base interactions energy: -392.706
where: short stacking energy: -155.527
Base-Backbone interact. energy: -0.000
local terms energy: -166.149328
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -542.960656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.960656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.081574 (E_RNA)
where:
Base-Base interactions energy: -387.606
where: short stacking energy: -148.238
Base-Backbone interact. energy: -0.001
local terms energy: -156.632144
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -33.218
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -48.104
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -541.342038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.342038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.719284 (E_RNA)
where:
Base-Base interactions energy: -391.409
where: short stacking energy: -154.478
Base-Backbone interact. energy: -0.005
local terms energy: -152.075658
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -48.134
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -528.667449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.667449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.042805 (E_RNA)
where:
Base-Base interactions energy: -373.386
where: short stacking energy: -143.317
Base-Backbone interact. energy: -0.239
local terms energy: -155.417506
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -531.548911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.548911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.827639 (E_RNA)
where:
Base-Base interactions energy: -378.892
where: short stacking energy: -145.354
Base-Backbone interact. energy: 0.420
local terms energy: -153.355789
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -45.646
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -521.474864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.474864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.831084 (E_RNA)
where:
Base-Base interactions energy: -371.527
where: short stacking energy: -148.500
Base-Backbone interact. energy: -0.010
local terms energy: -150.293914
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -25.160
flat angles C4'-P-C4' energy: -33.800
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -47.457
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -505.610801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.023014 (E_RNA)
where:
Base-Base interactions energy: -363.444
where: short stacking energy: -142.892
Base-Backbone interact. energy: -0.055
local terms energy: -142.524429
where:
bonds (distance) C4'-P energy: -22.019
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -18.012
tors. eta vs tors. theta energy: -44.211
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: 5
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -497.997927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.997927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.267632 (E_RNA)
where:
Base-Base interactions energy: -359.760
where: short stacking energy: -136.994
Base-Backbone interact. energy: -0.233
local terms energy: -139.274946
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -25.465
flat angles C4'-P-C4' energy: -23.402
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -44.663
Dist. restrs. and SS energy: 1.270 (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: 1
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -498.692380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.692380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.003762 (E_RNA)
where:
Base-Base interactions energy: -350.407
where: short stacking energy: -127.500
Base-Backbone interact. energy: -0.250
local terms energy: -148.346068
where:
bonds (distance) C4'-P energy: -31.161
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -25.700
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -44.959
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -497.163647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.163647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.592756 (E_RNA)
where:
Base-Base interactions energy: -358.514
where: short stacking energy: -138.258
Base-Backbone interact. energy: -0.004
local terms energy: -139.075172
where:
bonds (distance) C4'-P energy: -22.607
bonds (distance) P-C4' energy: -22.233
flat angles C4'-P-C4' energy: -29.569
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -43.636
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: 2
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -566.090294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.090294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.173651 (E_RNA)
where:
Base-Base interactions energy: -399.637
where: short stacking energy: -162.683
Base-Backbone interact. energy: -0.002
local terms energy: -166.534885
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -51.026
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: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -543.691939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.976555 (E_RNA)
where:
Base-Base interactions energy: -397.431
where: short stacking energy: -152.267
Base-Backbone interact. energy: -0.001
local terms energy: -147.567277
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -24.978
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -44.983
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -533.497528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.497528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.717183 (E_RNA)
where:
Base-Base interactions energy: -383.657
where: short stacking energy: -148.470
Base-Backbone interact. energy: -0.003
local terms energy: -150.057379
where:
bonds (distance) C4'-P energy: -31.290
bonds (distance) P-C4' energy: -24.952
flat angles C4'-P-C4' energy: -25.873
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -47.194
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -542.182288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.182288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.444496 (E_RNA)
where:
Base-Base interactions energy: -381.978
where: short stacking energy: -149.585
Base-Backbone interact. energy: -0.005
local terms energy: -161.272433
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -35.086
flat angles P-C4'-P energy: -26.652
tors. eta vs tors. theta energy: -48.174
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -535.799941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.799941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.957448 (E_RNA)
where:
Base-Base interactions energy: -377.143
where: short stacking energy: -147.316
Base-Backbone interact. energy: -0.018
local terms energy: -158.796954
where:
bonds (distance) C4'-P energy: -25.469
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -541.849637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.849637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.891897 (E_RNA)
where:
Base-Base interactions energy: -396.501
where: short stacking energy: -155.205
Base-Backbone interact. energy: -0.006
local terms energy: -145.507051
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -22.078
flat angles C4'-P-C4' energy: -25.314
flat angles P-C4'-P energy: -25.331
tors. eta vs tors. theta energy: -47.103
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -512.245405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.245405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.412021 (E_RNA)
where:
Base-Base interactions energy: -364.976
where: short stacking energy: -141.520
Base-Backbone interact. energy: -0.005
local terms energy: -147.430980
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -18.753
tors. eta vs tors. theta energy: -42.283
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -513.094276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.094276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.161110 (E_RNA)
where:
Base-Base interactions energy: -371.904
where: short stacking energy: -147.540
Base-Backbone interact. energy: -0.421
local terms energy: -141.836095
where:
bonds (distance) C4'-P energy: -22.065
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -26.328
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -47.790
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: 9, replica: 5
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -508.902068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.902068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.370500 (E_RNA)
where:
Base-Base interactions energy: -377.910
where: short stacking energy: -147.816
Base-Backbone interact. energy: -0.374
local terms energy: -131.087065
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -18.993
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -50.281
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: 10, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -480.252311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.252311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.254222 (E_RNA)
where:
Base-Base interactions energy: -349.814
where: short stacking energy: -136.755
Base-Backbone interact. energy: 0.248
local terms energy: -131.688124
where:
bonds (distance) C4'-P energy: -18.986
bonds (distance) P-C4' energy: -19.504
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -42.076
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: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -550.014412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.014412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.490769 (E_RNA)
where:
Base-Base interactions energy: -395.588
where: short stacking energy: -156.073
Base-Backbone interact. energy: -0.003
local terms energy: -154.899571
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -21.871
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -49.186
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -551.828341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.828341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.673177 (E_RNA)
where:
Base-Base interactions energy: -391.120
where: short stacking energy: -151.417
Base-Backbone interact. energy: -0.001
local terms energy: -161.552108
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -25.500
tors. eta vs tors. theta energy: -48.641
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: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -536.014745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.014745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.334830 (E_RNA)
where:
Base-Base interactions energy: -384.082
where: short stacking energy: -153.584
Base-Backbone interact. energy: -0.042
local terms energy: -152.210617
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -525.280713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.280713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.816567 (E_RNA)
where:
Base-Base interactions energy: -377.840
where: short stacking energy: -138.284
Base-Backbone interact. energy: -0.034
local terms energy: -147.942370
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -44.783
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: 178
Temperature: 1.100000
Total energy: -531.388130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.388130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.711300 (E_RNA)
where:
Base-Base interactions energy: -374.270
where: short stacking energy: -144.107
Base-Backbone interact. energy: -0.165
local terms energy: -157.276149
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -46.700
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: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -525.806810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.806810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.883208 (E_RNA)
where:
Base-Base interactions energy: -379.818
where: short stacking energy: -150.654
Base-Backbone interact. energy: -0.027
local terms energy: -146.038277
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -45.835
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -522.901085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.901085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.068990 (E_RNA)
where:
Base-Base interactions energy: -371.019
where: short stacking energy: -147.190
Base-Backbone interact. energy: -0.003
local terms energy: -152.047338
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -22.024
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -46.589
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: 7
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -498.596264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.596264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.960057 (E_RNA)
where:
Base-Base interactions energy: -363.654
where: short stacking energy: -140.195
Base-Backbone interact. energy: -0.004
local terms energy: -135.302429
where:
bonds (distance) C4'-P energy: -20.984
bonds (distance) P-C4' energy: -19.263
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -45.870
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -499.370820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.370820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.659767 (E_RNA)
where:
Base-Base interactions energy: -359.085
where: short stacking energy: -137.930
Base-Backbone interact. energy: -0.384
local terms energy: -140.190579
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -24.165
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -46.706
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: 5
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -493.316512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.725988 (E_RNA)
where:
Base-Base interactions energy: -355.986
where: short stacking energy: -136.724
Base-Backbone interact. energy: 1.432
local terms energy: -139.171993
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -44.600
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: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -557.959220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.959220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.046801 (E_RNA)
where:
Base-Base interactions energy: -394.074
where: short stacking energy: -158.191
Base-Backbone interact. energy: -0.001
local terms energy: -163.972354
where:
bonds (distance) C4'-P energy: -31.323
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -51.051
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: 2
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -555.150949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.150949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.644536 (E_RNA)
where:
Base-Base interactions energy: -391.091
where: short stacking energy: -154.023
Base-Backbone interact. energy: -0.004
local terms energy: -164.549581
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -50.287
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: 10
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -537.217463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.217463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.732266 (E_RNA)
where:
Base-Base interactions energy: -382.158
where: short stacking energy: -150.467
Base-Backbone interact. energy: -0.390
local terms energy: -155.183813
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -46.135
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: 4, replica: 6
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -527.272237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.272237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.506595 (E_RNA)
where:
Base-Base interactions energy: -376.011
where: short stacking energy: -139.734
Base-Backbone interact. energy: -0.533
local terms energy: -150.962279
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -27.354
tors. eta vs tors. theta energy: -43.365
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -516.958658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.958658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.524679 (E_RNA)
where:
Base-Base interactions energy: -372.212
where: short stacking energy: -145.601
Base-Backbone interact. energy: -0.048
local terms energy: -145.264682
where:
bonds (distance) C4'-P energy: -19.474
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -43.283
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -522.982731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.982731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.297165 (E_RNA)
where:
Base-Base interactions energy: -370.964
where: short stacking energy: -147.006
Base-Backbone interact. energy: -0.003
local terms energy: -152.330452
where:
bonds (distance) C4'-P energy: -32.049
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -516.831888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.831888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.439319 (E_RNA)
where:
Base-Base interactions energy: -371.684
where: short stacking energy: -145.951
Base-Backbone interact. energy: 0.134
local terms energy: -145.888658
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -20.805
tors. eta vs tors. theta energy: -47.504
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -512.185296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.185296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.331797 (E_RNA)
where:
Base-Base interactions energy: -364.799
where: short stacking energy: -139.216
Base-Backbone interact. energy: -0.048
local terms energy: -148.587978
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -497.818208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.818208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.597307 (E_RNA)
where:
Base-Base interactions energy: -373.302
where: short stacking energy: -145.960
Base-Backbone interact. energy: -0.019
local terms energy: -126.695349
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -16.326
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -15.481
tors. eta vs tors. theta energy: -43.516
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -492.729886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.729886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.174325 (E_RNA)
where:
Base-Base interactions energy: -358.958
where: short stacking energy: -139.723
Base-Backbone interact. energy: -0.170
local terms energy: -134.046312
where:
bonds (distance) C4'-P energy: -22.654
bonds (distance) P-C4' energy: -18.870
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -42.042
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: 1, replica: 2
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -565.767160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.767160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.323639 (E_RNA)
where:
Base-Base interactions energy: -407.862
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.002
local terms energy: -158.459719
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -555.654390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.654390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.808187 (E_RNA)
where:
Base-Base interactions energy: -400.315
where: short stacking energy: -155.186
Base-Backbone interact. energy: -0.001
local terms energy: -156.571776
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -537.304546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.304546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.928778 (E_RNA)
where:
Base-Base interactions energy: -385.416
where: short stacking energy: -148.210
Base-Backbone interact. energy: -0.033
local terms energy: -152.480340
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -524.770674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.770674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.107536 (E_RNA)
where:
Base-Base interactions energy: -374.108
where: short stacking energy: -148.228
Base-Backbone interact. energy: -0.126
local terms energy: -150.873015
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -18.306
tors. eta vs tors. theta energy: -44.795
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -547.229171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.229171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.679940 (E_RNA)
where:
Base-Base interactions energy: -389.379
where: short stacking energy: -148.767
Base-Backbone interact. energy: -0.281
local terms energy: -158.020160
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -45.839
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -506.304980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.304980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.216173 (E_RNA)
where:
Base-Base interactions energy: -358.792
where: short stacking energy: -129.220
Base-Backbone interact. energy: -0.010
local terms energy: -148.413854
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -40.561
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -515.846357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.846357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.423898 (E_RNA)
where:
Base-Base interactions energy: -372.678
where: short stacking energy: -145.491
Base-Backbone interact. energy: -0.161
local terms energy: -143.584368
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -504.251957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.251957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.157919 (E_RNA)
where:
Base-Base interactions energy: -376.258
where: short stacking energy: -145.142
Base-Backbone interact. energy: -0.025
local terms energy: -128.875483
where:
bonds (distance) C4'-P energy: -20.562
bonds (distance) P-C4' energy: -14.430
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -44.321
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -496.006445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.006445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.593747 (E_RNA)
where:
Base-Base interactions energy: -361.476
where: short stacking energy: -137.082
Base-Backbone interact. energy: -0.002
local terms energy: -135.115541
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -19.705
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -486.976846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.976846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.703376 (E_RNA)
where:
Base-Base interactions energy: -355.404
where: short stacking energy: -134.380
Base-Backbone interact. energy: -0.154
local terms energy: -132.934404
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -20.942
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -43.378
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -555.161648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.161648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.252127 (E_RNA)
where:
Base-Base interactions energy: -394.277
where: short stacking energy: -160.570
Base-Backbone interact. energy: -0.001
local terms energy: -160.973635
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -50.739
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: 6
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -549.844099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.844099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.045053 (E_RNA)
where:
Base-Base interactions energy: -397.042
where: short stacking energy: -156.286
Base-Backbone interact. energy: -0.157
local terms energy: -152.845224
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -22.321
tors. eta vs tors. theta energy: -46.331
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: 8
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -544.690275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.690275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.232345 (E_RNA)
where:
Base-Base interactions energy: -379.989
where: short stacking energy: -149.876
Base-Backbone interact. energy: -0.002
local terms energy: -165.241218
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -29.259
tors. eta vs tors. theta energy: -46.588
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: 4, replica: 1
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -531.191155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.191155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.572383 (E_RNA)
where:
Base-Base interactions energy: -381.244
where: short stacking energy: -145.460
Base-Backbone interact. energy: -0.359
local terms energy: -149.969946
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -34.806
flat angles P-C4'-P energy: -17.845
tors. eta vs tors. theta energy: -44.464
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: 10
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -514.441429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.441429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.739030 (E_RNA)
where:
Base-Base interactions energy: -384.748
where: short stacking energy: -146.756
Base-Backbone interact. energy: -0.010
local terms energy: -130.033124
where:
bonds (distance) C4'-P energy: -19.585
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -23.090
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -42.492
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -521.892115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.892115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.409574 (E_RNA)
where:
Base-Base interactions energy: -368.147
where: short stacking energy: -139.016
Base-Backbone interact. energy: -0.163
local terms energy: -154.099797
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -27.375
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -45.962
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -503.822770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.822770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.248675 (E_RNA)
where:
Base-Base interactions energy: -358.917
where: short stacking energy: -136.510
Base-Backbone interact. energy: -0.530
local terms energy: -144.801987
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -43.625
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -497.558637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.558637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.951104 (E_RNA)
where:
Base-Base interactions energy: -355.719
where: short stacking energy: -125.049
Base-Backbone interact. energy: -0.411
local terms energy: -141.820787
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -42.402
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -489.203829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.203829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.055132 (E_RNA)
where:
Base-Base interactions energy: -347.507
where: short stacking energy: -136.696
Base-Backbone interact. energy: -0.688
local terms energy: -141.860179
where:
bonds (distance) C4'-P energy: -23.507
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -22.514
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -40.727
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: 181
Temperature: 1.350000
Total energy: -479.409654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.409654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.577270 (E_RNA)
where:
Base-Base interactions energy: -355.134
where: short stacking energy: -130.818
Base-Backbone interact. energy: -0.207
local terms energy: -125.088659
where:
bonds (distance) C4'-P energy: -21.474
bonds (distance) P-C4' energy: -20.536
flat angles C4'-P-C4' energy: -27.618
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -42.622
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -555.820007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.820007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.846092 (E_RNA)
where:
Base-Base interactions energy: -399.140
where: short stacking energy: -159.820
Base-Backbone interact. energy: -0.003
local terms energy: -156.942864
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -550.990148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.990148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.360647 (E_RNA)
where:
Base-Base interactions energy: -391.204
where: short stacking energy: -152.782
Base-Backbone interact. energy: -0.001
local terms energy: -160.156229
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -540.910938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.910938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.092050 (E_RNA)
where:
Base-Base interactions energy: -390.438
where: short stacking energy: -147.963
Base-Backbone interact. energy: -0.042
local terms energy: -150.611492
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -538.621481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.010275 (E_RNA)
where:
Base-Base interactions energy: -388.155
where: short stacking energy: -157.239
Base-Backbone interact. energy: -0.008
local terms energy: -150.846906
where:
bonds (distance) C4'-P energy: -30.334
bonds (distance) P-C4' energy: -21.247
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -45.847
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: 10
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -520.454422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.454422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.660362 (E_RNA)
where:
Base-Base interactions energy: -376.368
where: short stacking energy: -145.624
Base-Backbone interact. energy: -0.012
local terms energy: -145.548612
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -45.333
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -518.725194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.725194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.387390 (E_RNA)
where:
Base-Base interactions energy: -363.566
where: short stacking energy: -142.917
Base-Backbone interact. energy: -0.001
local terms energy: -155.820568
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -45.562
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -502.219127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.219127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.781768 (E_RNA)
where:
Base-Base interactions energy: -373.292
where: short stacking energy: -139.745
Base-Backbone interact. energy: -0.054
local terms energy: -129.435084
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -20.855
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -43.287
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -513.328148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.328148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.517925 (E_RNA)
where:
Base-Base interactions energy: -379.753
where: short stacking energy: -146.703
Base-Backbone interact. energy: -0.196
local terms energy: -133.568516
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -21.444
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -46.326
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -475.591596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.591596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.112279 (E_RNA)
where:
Base-Base interactions energy: -342.780
where: short stacking energy: -128.255
Base-Backbone interact. energy: -0.017
local terms energy: -134.315422
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -37.812
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -482.672185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.035509 (E_RNA)
where:
Base-Base interactions energy: -354.731
where: short stacking energy: -133.910
Base-Backbone interact. energy: -0.005
local terms energy: -128.298842
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -16.903
tors. eta vs tors. theta energy: -39.156
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -559.755021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.755021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.986317 (E_RNA)
where:
Base-Base interactions energy: -397.069
where: short stacking energy: -161.146
Base-Backbone interact. energy: -0.005
local terms energy: -162.912606
where:
bonds (distance) C4'-P energy: -29.436
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -27.171
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -557.194841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.194841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.796585 (E_RNA)
where:
Base-Base interactions energy: -398.079
where: short stacking energy: -157.016
Base-Backbone interact. energy: -0.040
local terms energy: -159.677754
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -46.288
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: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -541.815881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.815881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.464794 (E_RNA)
where:
Base-Base interactions energy: -390.783
where: short stacking energy: -147.074
Base-Backbone interact. energy: -0.003
local terms energy: -152.162959
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -21.459
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -47.575
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -537.926919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.926919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.194571 (E_RNA)
where:
Base-Base interactions energy: -378.237
where: short stacking energy: -147.640
Base-Backbone interact. energy: -0.004
local terms energy: -159.954068
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -26.423
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -49.018
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -528.771271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.771271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.391926 (E_RNA)
where:
Base-Base interactions energy: -383.573
where: short stacking energy: -143.556
Base-Backbone interact. energy: -0.011
local terms energy: -145.807680
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -47.099
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -528.935240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.935240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.144863 (E_RNA)
where:
Base-Base interactions energy: -375.016
where: short stacking energy: -148.971
Base-Backbone interact. energy: -0.156
local terms energy: -153.972744
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -46.786
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -507.623609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.623609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.940729 (E_RNA)
where:
Base-Base interactions energy: -371.318
where: short stacking energy: -141.398
Base-Backbone interact. energy: -0.054
local terms energy: -136.569213
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -21.821
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -42.201
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -509.429586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.889502 (E_RNA)
where:
Base-Base interactions energy: -374.911
where: short stacking energy: -145.718
Base-Backbone interact. energy: -0.294
local terms energy: -134.684201
where:
bonds (distance) C4'-P energy: -17.235
bonds (distance) P-C4' energy: -31.515
flat angles C4'-P-C4' energy: -22.263
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -43.376
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -487.597518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.069656 (E_RNA)
where:
Base-Base interactions energy: -342.640
where: short stacking energy: -122.805
Base-Backbone interact. energy: -1.060
local terms energy: -144.369606
where:
bonds (distance) C4'-P energy: -22.186
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -43.816
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: 10, replica: 3
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -461.134004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.134004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.515133 (E_RNA)
where:
Base-Base interactions energy: -331.124
where: short stacking energy: -130.686
Base-Backbone interact. energy: -0.004
local terms energy: -131.386972
where:
bonds (distance) C4'-P energy: -18.542
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -39.611
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -569.502570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.502570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.832558 (E_RNA)
where:
Base-Base interactions energy: -401.876
where: short stacking energy: -157.388
Base-Backbone interact. energy: -0.003
local terms energy: -167.954298
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -49.804
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: 6
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -550.167878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.167878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.396040 (E_RNA)
where:
Base-Base interactions energy: -393.278
where: short stacking energy: -151.811
Base-Backbone interact. energy: -0.005
local terms energy: -157.112318
where:
bonds (distance) C4'-P energy: -30.354
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -47.322
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -550.266606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.266606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.928132 (E_RNA)
where:
Base-Base interactions energy: -386.958
where: short stacking energy: -149.739
Base-Backbone interact. energy: -0.036
local terms energy: -163.934550
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -32.871
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -50.110
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: 4, replica: 8
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -532.900559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.900559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.291179 (E_RNA)
where:
Base-Base interactions energy: -385.548
where: short stacking energy: -149.432
Base-Backbone interact. energy: -0.006
local terms energy: -147.791875
where:
bonds (distance) C4'-P energy: -15.715
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -44.410
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -531.704896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.704896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.919425 (E_RNA)
where:
Base-Base interactions energy: -383.696
where: short stacking energy: -147.659
Base-Backbone interact. energy: -0.078
local terms energy: -149.145506
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -47.920
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: 6, replica: 10
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -516.274931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.274931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.739232 (E_RNA)
where:
Base-Base interactions energy: -371.152
where: short stacking energy: -138.702
Base-Backbone interact. energy: -0.010
local terms energy: -146.458023
where:
bonds (distance) C4'-P energy: -26.011
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -45.317
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -507.609955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.609955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.981712 (E_RNA)
where:
Base-Base interactions energy: -364.646
where: short stacking energy: -141.128
Base-Backbone interact. energy: -0.590
local terms energy: -142.745929
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -34.828
flat angles C4'-P-C4' energy: -27.251
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -40.582
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -513.887249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.887249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.386545 (E_RNA)
where:
Base-Base interactions energy: -377.406
where: short stacking energy: -145.769
Base-Backbone interact. energy: -0.002
local terms energy: -136.978827
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -43.592
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: 3
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -498.177709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.177709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.933759 (E_RNA)
where:
Base-Base interactions energy: -360.919
where: short stacking energy: -137.755
Base-Backbone interact. energy: -0.136
local terms energy: -137.879307
where:
bonds (distance) C4'-P energy: -20.017
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -27.056
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -42.188
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: 10, replica: 9
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -475.009159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.009159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.899841 (E_RNA)
where:
Base-Base interactions energy: -353.182
where: short stacking energy: -133.461
Base-Backbone interact. energy: -0.291
local terms energy: -126.052087
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -41.105
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -557.945779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.945779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.211991 (E_RNA)
where:
Base-Base interactions energy: -398.846
where: short stacking energy: -157.715
Base-Backbone interact. energy: -0.052
local terms energy: -159.314136
where:
bonds (distance) C4'-P energy: -26.818
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -46.269
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: 6
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -552.417121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.417121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.516484 (E_RNA)
where:
Base-Base interactions energy: -392.555
where: short stacking energy: -149.953
Base-Backbone interact. energy: -0.008
local terms energy: -160.685540
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -52.088
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -547.958765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.958765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.534194 (E_RNA)
where:
Base-Base interactions energy: -387.903
where: short stacking energy: -158.937
Base-Backbone interact. energy: -0.001
local terms energy: -160.629797
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -46.665
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -539.525798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.525798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.862877 (E_RNA)
where:
Base-Base interactions energy: -385.733
where: short stacking energy: -151.811
Base-Backbone interact. energy: -0.000
local terms energy: -154.129815
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -24.158
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -540.221029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.221029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.771730 (E_RNA)
where:
Base-Base interactions energy: -383.389
where: short stacking energy: -150.834
Base-Backbone interact. energy: -0.036
local terms energy: -157.850662
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -49.392
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -507.558480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.558480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.400932 (E_RNA)
where:
Base-Base interactions energy: -364.969
where: short stacking energy: -140.985
Base-Backbone interact. energy: -0.007
local terms energy: -143.424102
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -46.660
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: 5
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -520.472740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.472740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.923934 (E_RNA)
where:
Base-Base interactions energy: -377.326
where: short stacking energy: -144.834
Base-Backbone interact. energy: -0.002
local terms energy: -143.596300
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -22.836
flat angles C4'-P-C4' energy: -26.269
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -484.667684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.667684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.447640 (E_RNA)
where:
Base-Base interactions energy: -349.558
where: short stacking energy: -135.150
Base-Backbone interact. energy: -0.062
local terms energy: -136.091956
where:
bonds (distance) C4'-P energy: -21.544
bonds (distance) P-C4' energy: -24.282
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -42.162
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -496.895452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.895452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.170352 (E_RNA)
where:
Base-Base interactions energy: -356.569
where: short stacking energy: -134.914
Base-Backbone interact. energy: -0.037
local terms energy: -140.564837
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -29.663
flat angles C4'-P-C4' energy: -27.819
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -489.656893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.656893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.417161 (E_RNA)
where:
Base-Base interactions energy: -348.155
where: short stacking energy: -134.291
Base-Backbone interact. energy: -0.004
local terms energy: -142.427705
where:
bonds (distance) C4'-P energy: -18.264
bonds (distance) P-C4' energy: -31.119
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -40.623
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -554.671079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.007521 (E_RNA)
where:
Base-Base interactions energy: -403.602
where: short stacking energy: -159.856
Base-Backbone interact. energy: -0.071
local terms energy: -152.334439
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 1.336 (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: 6
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -547.111180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.111180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.156474 (E_RNA)
where:
Base-Base interactions energy: -388.234
where: short stacking energy: -145.121
Base-Backbone interact. energy: -0.080
local terms energy: -160.870573
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -538.822365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.306876 (E_RNA)
where:
Base-Base interactions energy: -382.505
where: short stacking energy: -145.152
Base-Backbone interact. energy: -0.001
local terms energy: -156.801500
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -32.100
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -47.637
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: 4, replica: 1
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -538.333382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.333382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.708662 (E_RNA)
where:
Base-Base interactions energy: -386.801
where: short stacking energy: -154.986
Base-Backbone interact. energy: -0.003
local terms energy: -151.904611
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -47.350
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -527.662349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.662349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.895151 (E_RNA)
where:
Base-Base interactions energy: -382.433
where: short stacking energy: -147.999
Base-Backbone interact. energy: -0.004
local terms energy: -145.457977
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -20.903
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -23.596
tors. eta vs tors. theta energy: -45.044
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -517.137323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.574676 (E_RNA)
where:
Base-Base interactions energy: -379.237
where: short stacking energy: -147.719
Base-Backbone interact. energy: -0.011
local terms energy: -138.326820
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -22.076
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -505.188255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.188255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.046840 (E_RNA)
where:
Base-Base interactions energy: -360.855
where: short stacking energy: -135.656
Base-Backbone interact. energy: -0.026
local terms energy: -145.165820
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -42.098
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: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -492.875801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.875801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.571766 (E_RNA)
where:
Base-Base interactions energy: -370.367
where: short stacking energy: -147.403
Base-Backbone interact. energy: -0.065
local terms energy: -123.139920
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -20.044
flat angles P-C4'-P energy: -16.241
tors. eta vs tors. theta energy: -44.355
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -494.758013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.758013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.225324 (E_RNA)
where:
Base-Base interactions energy: -345.779
where: short stacking energy: -130.388
Base-Backbone interact. energy: -0.032
local terms energy: -149.513382
where:
bonds (distance) C4'-P energy: -22.143
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -41.999
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -437.898971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.898971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.695303 (E_RNA)
where:
Base-Base interactions energy: -316.838
where: short stacking energy: -122.743
Base-Backbone interact. energy: -0.164
local terms energy: -125.693644
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -28.255
flat angles C4'-P-C4' energy: -23.563
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -35.705
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: 1, replica: 2
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -557.667155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.667155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.215967 (E_RNA)
where:
Base-Base interactions energy: -394.860
where: short stacking energy: -158.317
Base-Backbone interact. energy: -0.004
local terms energy: -163.351205
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -34.262
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -49.641
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: 2, replica: 4
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -548.754781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.754781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.923721 (E_RNA)
where:
Base-Base interactions energy: -399.425
where: short stacking energy: -155.510
Base-Backbone interact. energy: 1.295
local terms energy: -150.793696
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -48.588
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: 6
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -528.713547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.713547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.827726 (E_RNA)
where:
Base-Base interactions energy: -379.031
where: short stacking energy: -140.664
Base-Backbone interact. energy: -0.026
local terms energy: -150.729307
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -32.704
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -41.451
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -538.523075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.523075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.212119 (E_RNA)
where:
Base-Base interactions energy: -394.791
where: short stacking energy: -153.027
Base-Backbone interact. energy: -0.028
local terms energy: -146.392873
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -47.169
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: 5, replica: 1
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -530.964138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.964138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.259991 (E_RNA)
where:
Base-Base interactions energy: -372.404
where: short stacking energy: -144.516
Base-Backbone interact. energy: -0.045
local terms energy: -158.811263
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -32.935
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -44.561
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: 5
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -510.798860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.798860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.148242 (E_RNA)
where:
Base-Base interactions energy: -373.120
where: short stacking energy: -137.655
Base-Backbone interact. energy: -0.100
local terms energy: -137.927958
where:
bonds (distance) C4'-P energy: -21.151
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -39.567
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: 8
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -507.212239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.212239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.342719 (E_RNA)
where:
Base-Base interactions energy: -364.020
where: short stacking energy: -138.001
Base-Backbone interact. energy: -0.044
local terms energy: -143.278715
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -16.529
tors. eta vs tors. theta energy: -43.280
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -508.379298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.379298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.106376 (E_RNA)
where:
Base-Base interactions energy: -360.132
where: short stacking energy: -134.405
Base-Backbone interact. energy: -0.212
local terms energy: -150.023183
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -27.875
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -500.801905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.801905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.129212 (E_RNA)
where:
Base-Base interactions energy: -353.997
where: short stacking energy: -138.759
Base-Backbone interact. energy: -0.007
local terms energy: -147.124765
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -23.825
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -468.868195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.868195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.908924 (E_RNA)
where:
Base-Base interactions energy: -358.748
where: short stacking energy: -134.487
Base-Backbone interact. energy: -0.014
local terms energy: -111.147098
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -10.865
flat angles C4'-P-C4' energy: -23.791
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -42.928
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: 1, replica: 4
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -549.221987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.221987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.512315 (E_RNA)
where:
Base-Base interactions energy: -393.879
where: short stacking energy: -159.195
Base-Backbone interact. energy: -0.660
local terms energy: -154.973366
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -46.761
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: 2
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -548.760998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.760998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.871243 (E_RNA)
where:
Base-Base interactions energy: -391.824
where: short stacking energy: -148.657
Base-Backbone interact. energy: -0.125
local terms energy: -156.922667
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -27.033
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -26.140
tors. eta vs tors. theta energy: -48.023
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: 3, replica: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -542.884357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.884357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.100327 (E_RNA)
where:
Base-Base interactions energy: -393.084
where: short stacking energy: -152.991
Base-Backbone interact. energy: -0.004
local terms energy: -151.571792
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -31.723
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -45.969
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -533.094574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.094574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.428299 (E_RNA)
where:
Base-Base interactions energy: -382.005
where: short stacking energy: -145.593
Base-Backbone interact. energy: -0.008
local terms energy: -151.415183
where:
bonds (distance) C4'-P energy: -18.306
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -45.164
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: 188
Temperature: 1.100000
Total energy: -528.011503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.011503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.325225 (E_RNA)
where:
Base-Base interactions energy: -374.029
where: short stacking energy: -146.381
Base-Backbone interact. energy: -0.494
local terms energy: -153.802113
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -45.385
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: 1
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -522.849806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.849806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.737121 (E_RNA)
where:
Base-Base interactions energy: -380.876
where: short stacking energy: -148.044
Base-Backbone interact. energy: -0.631
local terms energy: -142.230145
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -45.954
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: 7, replica: 8
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -518.315023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.315023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.662436 (E_RNA)
where:
Base-Base interactions energy: -380.720
where: short stacking energy: -147.913
Base-Backbone interact. energy: -0.032
local terms energy: -138.467399
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -44.484
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -501.806167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.806167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.456481 (E_RNA)
where:
Base-Base interactions energy: -362.913
where: short stacking energy: -136.575
Base-Backbone interact. energy: 1.883
local terms energy: -141.425871
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -26.295
tors. eta vs tors. theta energy: -42.864
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -477.788795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.788795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.104543 (E_RNA)
where:
Base-Base interactions energy: -331.718
where: short stacking energy: -122.086
Base-Backbone interact. energy: -0.044
local terms energy: -146.587327
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -35.241
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -479.488411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.488411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.966655 (E_RNA)
where:
Base-Base interactions energy: -362.256
where: short stacking energy: -138.497
Base-Backbone interact. energy: 4.211
local terms energy: -121.921746
where:
bonds (distance) C4'-P energy: -15.505
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -22.359
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -43.085
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -560.827516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.827516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.805224 (E_RNA)
where:
Base-Base interactions energy: -399.434
where: short stacking energy: -156.733
Base-Backbone interact. energy: -0.001
local terms energy: -162.370466
where:
bonds (distance) C4'-P energy: -26.932
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -48.766
Dist. restrs. and SS energy: 0.978 (S_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: 189
Temperature: 0.950000
Total energy: -549.059908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.059908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.193006 (E_RNA)
where:
Base-Base interactions energy: -388.770
where: short stacking energy: -155.559
Base-Backbone interact. energy: -0.003
local terms energy: -160.420039
where:
bonds (distance) C4'-P energy: -30.578
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -47.378
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: 2
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -539.516345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.516345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.801122 (E_RNA)
where:
Base-Base interactions energy: -384.884
where: short stacking energy: -148.797
Base-Backbone interact. energy: -0.061
local terms energy: -155.051994
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -25.269
flat angles P-C4'-P energy: -28.235
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -542.184423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.184423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.283866 (E_RNA)
where:
Base-Base interactions energy: -387.713
where: short stacking energy: -149.785
Base-Backbone interact. energy: -0.114
local terms energy: -154.456053
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -44.021
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: 6
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -526.796802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.796802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.315003 (E_RNA)
where:
Base-Base interactions energy: -376.410
where: short stacking energy: -147.083
Base-Backbone interact. energy: 0.289
local terms energy: -152.461710
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -515.923433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.923433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.263847 (E_RNA)
where:
Base-Base interactions energy: -363.472
where: short stacking energy: -141.214
Base-Backbone interact. energy: -0.010
local terms energy: -152.782299
where:
bonds (distance) C4'-P energy: -21.493
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -45.880
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: 1
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -521.030929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.030929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.390650 (E_RNA)
where:
Base-Base interactions energy: -375.479
where: short stacking energy: -143.894
Base-Backbone interact. energy: -0.049
local terms energy: -146.205590
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -46.868
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -500.766184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.766184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.172353 (E_RNA)
where:
Base-Base interactions energy: -364.342
where: short stacking energy: -142.368
Base-Backbone interact. energy: -0.004
local terms energy: -136.826582
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -25.320
flat angles C4'-P-C4' energy: -22.399
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -498.909185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.595354 (E_RNA)
where:
Base-Base interactions energy: -357.161
where: short stacking energy: -128.354
Base-Backbone interact. energy: -0.161
local terms energy: -142.273204
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -28.276
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -46.317
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: 189
Temperature: 1.350000
Total energy: -485.242079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.242079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.455004 (E_RNA)
where:
Base-Base interactions energy: -350.696
where: short stacking energy: -134.195
Base-Backbone interact. energy: -0.031
local terms energy: -134.727761
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -37.103
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -561.232020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.232020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.437770 (E_RNA)
where:
Base-Base interactions energy: -398.187
where: short stacking energy: -160.021
Base-Backbone interact. energy: -0.000
local terms energy: -163.249861
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -36.195
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -550.654284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.654284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.459801 (E_RNA)
where:
Base-Base interactions energy: -394.155
where: short stacking energy: -152.642
Base-Backbone interact. energy: -0.001
local terms energy: -157.303606
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -26.982
tors. eta vs tors. theta energy: -47.884
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: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -539.647396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.647396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.688358 (E_RNA)
where:
Base-Base interactions energy: -390.640
where: short stacking energy: -151.936
Base-Backbone interact. energy: -0.099
local terms energy: -148.949452
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -46.789
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -533.577476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.577476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.838247 (E_RNA)
where:
Base-Base interactions energy: -384.847
where: short stacking energy: -144.478
Base-Backbone interact. energy: 0.145
local terms energy: -149.136293
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -47.853
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -524.824935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.824935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.322630 (E_RNA)
where:
Base-Base interactions energy: -370.062
where: short stacking energy: -136.912
Base-Backbone interact. energy: -0.133
local terms energy: -155.127642
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -24.056
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -47.493
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: 6
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -526.881712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.881712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.335043 (E_RNA)
where:
Base-Base interactions energy: -381.481
where: short stacking energy: -150.525
Base-Backbone interact. energy: -0.017
local terms energy: -145.837576
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -46.307
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: 1
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -527.595399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.595399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.934241 (E_RNA)
where:
Base-Base interactions energy: -381.364
where: short stacking energy: -143.844
Base-Backbone interact. energy: -0.243
local terms energy: -146.327293
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -47.257
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: 8, replica: 3
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -498.767124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.918423 (E_RNA)
where:
Base-Base interactions energy: -371.861
where: short stacking energy: -148.591
Base-Backbone interact. energy: -0.005
local terms energy: -127.052449
where:
bonds (distance) C4'-P energy: -17.412
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -42.988
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: 190
Temperature: 1.300000
Total energy: -503.418246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.418246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.798135 (E_RNA)
where:
Base-Base interactions energy: -357.176
where: short stacking energy: -141.434
Base-Backbone interact. energy: -0.006
local terms energy: -146.615923
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -22.984
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -471.070081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.070081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.957020 (E_RNA)
where:
Base-Base interactions energy: -340.424
where: short stacking energy: -127.921
Base-Backbone interact. energy: -0.212
local terms energy: -131.321632
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -21.282
tors. eta vs tors. theta energy: -40.436
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: 1, replica: 4
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -564.739906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.739906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.925243 (E_RNA)
where:
Base-Base interactions energy: -401.974
where: short stacking energy: -160.646
Base-Backbone interact. energy: -0.058
local terms energy: -164.224601
where:
bonds (distance) C4'-P energy: -31.047
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -556.259006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.259006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.655677 (E_RNA)
where:
Base-Base interactions energy: -394.913
where: short stacking energy: -155.381
Base-Backbone interact. energy: -0.003
local terms energy: -161.739366
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -49.529
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: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -542.552511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.552511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.722889 (E_RNA)
where:
Base-Base interactions energy: -386.709
where: short stacking energy: -152.420
Base-Backbone interact. energy: -0.060
local terms energy: -155.953902
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -43.311
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -525.580658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.580658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.049391 (E_RNA)
where:
Base-Base interactions energy: -374.839
where: short stacking energy: -141.612
Base-Backbone interact. energy: -0.311
local terms energy: -150.899095
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -44.334
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -526.919332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.919332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.265633 (E_RNA)
where:
Base-Base interactions energy: -376.164
where: short stacking energy: -147.109
Base-Backbone interact. energy: -0.740
local terms energy: -150.361572
where:
bonds (distance) C4'-P energy: -21.917
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -519.210081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.210081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.379352 (E_RNA)
where:
Base-Base interactions energy: -385.524
where: short stacking energy: -142.047
Base-Backbone interact. energy: 0.706
local terms energy: -134.561397
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -20.768
flat angles C4'-P-C4' energy: -23.504
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -47.385
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -505.057412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.057412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.291541 (E_RNA)
where:
Base-Base interactions energy: -362.892
where: short stacking energy: -138.972
Base-Backbone interact. energy: -0.719
local terms energy: -141.681044
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -40.046
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -500.331395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.331395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.561879 (E_RNA)
where:
Base-Base interactions energy: -369.165
where: short stacking energy: -145.316
Base-Backbone interact. energy: -0.022
local terms energy: -131.375740
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -15.045
tors. eta vs tors. theta energy: -43.409
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -505.474604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.474604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.071988 (E_RNA)
where:
Base-Base interactions energy: -366.264
where: short stacking energy: -142.684
Base-Backbone interact. energy: -0.071
local terms energy: -139.736741
where:
bonds (distance) C4'-P energy: -13.408
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -42.392
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: 191
Temperature: 1.350000
Total energy: -494.975961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.975961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.343973 (E_RNA)
where:
Base-Base interactions energy: -368.736
where: short stacking energy: -135.051
Base-Backbone interact. energy: -0.920
local terms energy: -126.803544
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -40.994
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -548.345918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.345918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.622686 (E_RNA)
where:
Base-Base interactions energy: -391.442
where: short stacking energy: -150.780
Base-Backbone interact. energy: -0.001
local terms energy: -157.180260
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -49.594
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: 4
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -556.419693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.419693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.462502 (E_RNA)
where:
Base-Base interactions energy: -394.205
where: short stacking energy: -150.048
Base-Backbone interact. energy: -0.013
local terms energy: -162.244444
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -30.019
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -26.582
tors. eta vs tors. theta energy: -45.460
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -542.002108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.002108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.242227 (E_RNA)
where:
Base-Base interactions energy: -383.940
where: short stacking energy: -149.803
Base-Backbone interact. energy: -0.487
local terms energy: -158.015664
where:
bonds (distance) C4'-P energy: -24.788
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -534.993863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.993863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.191843 (E_RNA)
where:
Base-Base interactions energy: -386.708
where: short stacking energy: -151.126
Base-Backbone interact. energy: -0.001
local terms energy: -148.482687
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -47.551
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: 192
Temperature: 1.100000
Total energy: -526.601726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.601726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.306793 (E_RNA)
where:
Base-Base interactions energy: -382.176
where: short stacking energy: -149.279
Base-Backbone interact. energy: -0.002
local terms energy: -145.128469
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -45.253
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: 6, replica: 1
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -510.341677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.341677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.690584 (E_RNA)
where:
Base-Base interactions energy: -372.891
where: short stacking energy: -141.663
Base-Backbone interact. energy: -0.053
local terms energy: -137.998259
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -23.795
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -519.647547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.647547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.389077 (E_RNA)
where:
Base-Base interactions energy: -373.197
where: short stacking energy: -141.660
Base-Backbone interact. energy: -0.021
local terms energy: -147.171019
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -45.633
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: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -497.932696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.932696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.432760 (E_RNA)
where:
Base-Base interactions energy: -361.528
where: short stacking energy: -136.968
Base-Backbone interact. energy: -0.023
local terms energy: -136.882396
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -43.024
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: 7
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -511.580217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.580217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.796029 (E_RNA)
where:
Base-Base interactions energy: -378.566
where: short stacking energy: -151.300
Base-Backbone interact. energy: -0.012
local terms energy: -133.217130
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -13.140
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -42.589
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -479.720118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.720118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.164925 (E_RNA)
where:
Base-Base interactions energy: -342.564
where: short stacking energy: -131.559
Base-Backbone interact. energy: -0.005
local terms energy: -139.151496
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -38.995
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -555.991455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.991455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.236957 (E_RNA)
where:
Base-Base interactions energy: -391.517
where: short stacking energy: -153.854
Base-Backbone interact. energy: -0.020
local terms energy: -164.700616
where:
bonds (distance) C4'-P energy: -29.945
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -557.004148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.004148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.060131 (E_RNA)
where:
Base-Base interactions energy: -390.247
where: short stacking energy: -155.314
Base-Backbone interact. energy: -0.015
local terms energy: -166.797850
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -35.472
flat angles P-C4'-P energy: -28.099
tors. eta vs tors. theta energy: -47.428
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -546.646516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.646516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.038527 (E_RNA)
where:
Base-Base interactions energy: -390.812
where: short stacking energy: -149.867
Base-Backbone interact. energy: -0.028
local terms energy: -156.198822
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -18.269
tors. eta vs tors. theta energy: -49.794
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: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -534.705102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.705102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.971914 (E_RNA)
where:
Base-Base interactions energy: -383.632
where: short stacking energy: -146.529
Base-Backbone interact. energy: -0.001
local terms energy: -151.338955
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -524.078834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.078834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.414020 (E_RNA)
where:
Base-Base interactions energy: -372.603
where: short stacking energy: -141.279
Base-Backbone interact. energy: -0.248
local terms energy: -151.563627
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -515.470902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.470902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.821667 (E_RNA)
where:
Base-Base interactions energy: -366.403
where: short stacking energy: -137.541
Base-Backbone interact. energy: 0.582
local terms energy: -151.280510
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -515.104707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.104707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.570983 (E_RNA)
where:
Base-Base interactions energy: -364.998
where: short stacking energy: -145.068
Base-Backbone interact. energy: -0.006
local terms energy: -150.617520
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -504.529567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.529567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.746458 (E_RNA)
where:
Base-Base interactions energy: -365.581
where: short stacking energy: -140.991
Base-Backbone interact. energy: 0.107
local terms energy: -139.669734
where:
bonds (distance) C4'-P energy: -24.556
bonds (distance) P-C4' energy: -22.523
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -42.555
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -486.888962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.888962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.399773 (E_RNA)
where:
Base-Base interactions energy: -349.613
where: short stacking energy: -134.377
Base-Backbone interact. energy: -0.002
local terms energy: -137.784942
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -42.371
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -500.831092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.831092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.643366 (E_RNA)
where:
Base-Base interactions energy: -356.093
where: short stacking energy: -138.854
Base-Backbone interact. energy: -0.253
local terms energy: -145.297865
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -548.694912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.694912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.115432 (E_RNA)
where:
Base-Base interactions energy: -390.887
where: short stacking energy: -148.017
Base-Backbone interact. energy: -0.205
local terms energy: -158.023633
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -545.638741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.638741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.961890 (E_RNA)
where:
Base-Base interactions energy: -389.768
where: short stacking energy: -153.917
Base-Backbone interact. energy: -0.004
local terms energy: -156.189987
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -45.990
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: 2
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -552.355129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.355129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.771407 (E_RNA)
where:
Base-Base interactions energy: -392.730
where: short stacking energy: -148.893
Base-Backbone interact. energy: -0.037
local terms energy: -160.004719
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -541.522199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.522199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.779813 (E_RNA)
where:
Base-Base interactions energy: -376.088
where: short stacking energy: -142.679
Base-Backbone interact. energy: -0.001
local terms energy: -165.691468
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -49.606
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -530.893761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.893761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.030182 (E_RNA)
where:
Base-Base interactions energy: -374.039
where: short stacking energy: -140.804
Base-Backbone interact. energy: -0.003
local terms energy: -156.988037
where:
bonds (distance) C4'-P energy: -29.408
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -509.943885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.943885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.102803 (E_RNA)
where:
Base-Base interactions energy: -364.302
where: short stacking energy: -140.514
Base-Backbone interact. energy: -0.012
local terms energy: -146.789287
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -46.198
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: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -515.355017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.671611 (E_RNA)
where:
Base-Base interactions energy: -366.821
where: short stacking energy: -144.233
Base-Backbone interact. energy: -0.232
local terms energy: -148.618291
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -46.355
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: 8, replica: 1
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -498.683902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.683902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.090101 (E_RNA)
where:
Base-Base interactions energy: -370.710
where: short stacking energy: -141.817
Base-Backbone interact. energy: -0.422
local terms energy: -127.957890
where:
bonds (distance) C4'-P energy: -17.199
bonds (distance) P-C4' energy: -24.676
flat angles C4'-P-C4' energy: -23.276
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -43.236
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -488.692671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.945441 (E_RNA)
where:
Base-Base interactions energy: -346.735
where: short stacking energy: -132.808
Base-Backbone interact. energy: -0.046
local terms energy: -142.881059
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -31.632
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -44.558
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -486.973550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.973550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.608826 (E_RNA)
where:
Base-Base interactions energy: -332.589
where: short stacking energy: -131.474
Base-Backbone interact. energy: -0.132
local terms energy: -154.888247
where:
bonds (distance) C4'-P energy: -23.566
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -45.143
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -557.968994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.968994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.072869 (E_RNA)
where:
Base-Base interactions energy: -397.514
where: short stacking energy: -149.535
Base-Backbone interact. energy: -0.000
local terms energy: -160.558235
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -45.610
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -555.206572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.206572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.460770 (E_RNA)
where:
Base-Base interactions energy: -396.958
where: short stacking energy: -155.226
Base-Backbone interact. energy: -0.003
local terms energy: -158.499890
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -50.665
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: 10
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -542.609478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.609478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.004227 (E_RNA)
where:
Base-Base interactions energy: -384.277
where: short stacking energy: -147.640
Base-Backbone interact. energy: -0.002
local terms energy: -158.725049
where:
bonds (distance) C4'-P energy: -21.767
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -35.424
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -50.088
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: 195
Temperature: 1.050000
Total energy: -534.518949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.518949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.251599 (E_RNA)
where:
Base-Base interactions energy: -382.008
where: short stacking energy: -140.395
Base-Backbone interact. energy: -0.060
local terms energy: -153.184400
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -25.503
tors. eta vs tors. theta energy: -45.257
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: 5, replica: 6
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -526.339356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.339356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.483222 (E_RNA)
where:
Base-Base interactions energy: -380.597
where: short stacking energy: -143.292
Base-Backbone interact. energy: 0.459
local terms energy: -146.610394
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -47.018
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -518.064247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.064247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.357947 (E_RNA)
where:
Base-Base interactions energy: -374.643
where: short stacking energy: -137.143
Base-Backbone interact. energy: -0.047
local terms energy: -143.668011
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -44.943
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -514.029112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.029112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.054504 (E_RNA)
where:
Base-Base interactions energy: -374.613
where: short stacking energy: -148.589
Base-Backbone interact. energy: -0.005
local terms energy: -139.437164
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -22.417
flat angles C4'-P-C4' energy: -26.197
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -45.499
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: 8, replica: 9
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -513.781857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.781857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.158444 (E_RNA)
where:
Base-Base interactions energy: -369.097
where: short stacking energy: -144.046
Base-Backbone interact. energy: 0.243
local terms energy: -145.303616
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -27.417
tors. eta vs tors. theta energy: -41.332
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -497.658390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.658390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.190492 (E_RNA)
where:
Base-Base interactions energy: -358.978
where: short stacking energy: -135.873
Base-Backbone interact. energy: -0.165
local terms energy: -139.047215
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -23.585
flat angles C4'-P-C4' energy: -26.121
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -40.038
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: 10, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -496.420883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.420883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.071171 (E_RNA)
where:
Base-Base interactions energy: -363.887
where: short stacking energy: -143.817
Base-Backbone interact. energy: -0.538
local terms energy: -132.645926
where:
bonds (distance) C4'-P energy: -19.486
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -42.865
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: 1, replica: 4
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -561.669404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.782544 (E_RNA)
where:
Base-Base interactions energy: -399.341
where: short stacking energy: -156.526
Base-Backbone interact. energy: -0.010
local terms energy: -162.431769
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -24.888
flat angles C4'-P-C4' energy: -34.433
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -49.014
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: 196
Temperature: 0.950000
Total energy: -548.610090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.610090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.800478 (E_RNA)
where:
Base-Base interactions energy: -389.135
where: short stacking energy: -145.960
Base-Backbone interact. energy: -0.005
local terms energy: -159.660048
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -46.785
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -550.410797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.016846 (E_RNA)
where:
Base-Base interactions energy: -396.482
where: short stacking energy: -156.061
Base-Backbone interact. energy: -0.388
local terms energy: -154.147060
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -48.022
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: 4, replica: 8
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -544.578595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.578595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.175941 (E_RNA)
where:
Base-Base interactions energy: -382.290
where: short stacking energy: -154.779
Base-Backbone interact. energy: -0.385
local terms energy: -162.501302
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -50.643
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -528.462668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.462668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.956329 (E_RNA)
where:
Base-Base interactions energy: -372.214
where: short stacking energy: -144.640
Base-Backbone interact. energy: -0.002
local terms energy: -156.901848
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -48.911
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -525.887670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.205877 (E_RNA)
where:
Base-Base interactions energy: -373.755
where: short stacking energy: -150.048
Base-Backbone interact. energy: -0.005
local terms energy: -152.445030
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -47.695
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: 5
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -519.892591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.892591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.979725 (E_RNA)
where:
Base-Base interactions energy: -376.638
where: short stacking energy: -137.381
Base-Backbone interact. energy: -0.616
local terms energy: -142.725842
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -511.826576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.826576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.034220 (E_RNA)
where:
Base-Base interactions energy: -381.465
where: short stacking energy: -141.799
Base-Backbone interact. energy: -0.011
local terms energy: -130.678665
where:
bonds (distance) C4'-P energy: -17.039
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -16.033
tors. eta vs tors. theta energy: -46.439
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -481.421911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.421911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.878418 (E_RNA)
where:
Base-Base interactions energy: -349.171
where: short stacking energy: -136.391
Base-Backbone interact. energy: -0.297
local terms energy: -132.409813
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -23.601
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -41.605
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: 10, replica: 1
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -480.851232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.851232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.316718 (E_RNA)
where:
Base-Base interactions energy: -340.673
where: short stacking energy: -125.174
Base-Backbone interact. energy: -0.075
local terms energy: -140.568714
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -26.056
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -38.192
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -564.333259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.448821 (E_RNA)
where:
Base-Base interactions energy: -401.116
where: short stacking energy: -160.091
Base-Backbone interact. energy: -0.001
local terms energy: -164.331912
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -50.214
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -560.985919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.985919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.357949 (E_RNA)
where:
Base-Base interactions energy: -398.965
where: short stacking energy: -160.470
Base-Backbone interact. energy: -0.002
local terms energy: -163.196861
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -51.935
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -538.736332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.984415 (E_RNA)
where:
Base-Base interactions energy: -384.901
where: short stacking energy: -147.641
Base-Backbone interact. energy: -0.020
local terms energy: -154.063467
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -534.288207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.288207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.517835 (E_RNA)
where:
Base-Base interactions energy: -378.866
where: short stacking energy: -150.660
Base-Backbone interact. energy: 0.195
local terms energy: -155.847263
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -47.687
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: 8
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -526.501500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.501500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.941889 (E_RNA)
where:
Base-Base interactions energy: -375.501
where: short stacking energy: -149.933
Base-Backbone interact. energy: -0.002
local terms energy: -151.438824
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -22.223
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -46.521
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: 6
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -527.407249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.407249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.885110 (E_RNA)
where:
Base-Base interactions energy: -383.461
where: short stacking energy: -150.283
Base-Backbone interact. energy: -0.002
local terms energy: -144.422380
where:
bonds (distance) C4'-P energy: -17.512
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -49.701
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -508.108164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.108164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.370833 (E_RNA)
where:
Base-Base interactions energy: -369.167
where: short stacking energy: -138.660
Base-Backbone interact. energy: -0.006
local terms energy: -139.198021
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -41.716
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: 9
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -510.222116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.222116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.998704 (E_RNA)
where:
Base-Base interactions energy: -366.068
where: short stacking energy: -146.138
Base-Backbone interact. energy: -0.102
local terms energy: -144.828507
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -18.975
flat angles C4'-P-C4' energy: -29.439
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -46.345
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: 3
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -485.203457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.203457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.855212 (E_RNA)
where:
Base-Base interactions energy: -351.021
where: short stacking energy: -130.306
Base-Backbone interact. energy: -0.079
local terms energy: -134.755505
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -40.857
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -485.760043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.760043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.569448 (E_RNA)
where:
Base-Base interactions energy: -348.502
where: short stacking energy: -134.335
Base-Backbone interact. energy: -0.034
local terms energy: -138.033240
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -42.211
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -562.922758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.922758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.106301 (E_RNA)
where:
Base-Base interactions energy: -393.770
where: short stacking energy: -155.238
Base-Backbone interact. energy: -0.004
local terms energy: -169.332806
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -28.229
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -554.747497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.747497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.183091 (E_RNA)
where:
Base-Base interactions energy: -390.120
where: short stacking energy: -153.981
Base-Backbone interact. energy: -0.002
local terms energy: -165.061982
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -49.802
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: 7
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -552.807014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.807014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.953285 (E_RNA)
where:
Base-Base interactions energy: -394.260
where: short stacking energy: -146.383
Base-Backbone interact. energy: -0.000
local terms energy: -158.692895
where:
bonds (distance) C4'-P energy: -31.022
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -48.627
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: 4, replica: 2
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -540.407656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.407656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.544220 (E_RNA)
where:
Base-Base interactions energy: -386.091
where: short stacking energy: -153.697
Base-Backbone interact. energy: -0.011
local terms energy: -154.442751
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -45.937
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -526.330407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.330407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.567830 (E_RNA)
where:
Base-Base interactions energy: -384.782
where: short stacking energy: -149.787
Base-Backbone interact. energy: -0.000
local terms energy: -141.785846
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -25.765
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -46.052
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -524.485269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.485269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.937789 (E_RNA)
where:
Base-Base interactions energy: -378.498
where: short stacking energy: -149.157
Base-Backbone interact. energy: -0.004
local terms energy: -146.435585
where:
bonds (distance) C4'-P energy: -20.034
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -46.835
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: 198
Temperature: 1.200000
Total energy: -517.614534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.614534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.731708 (E_RNA)
where:
Base-Base interactions energy: -367.078
where: short stacking energy: -143.434
Base-Backbone interact. energy: -0.003
local terms energy: -151.650254
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -45.043
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: 8, replica: 5
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -511.317878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.317878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.834329 (E_RNA)
where:
Base-Base interactions energy: -367.370
where: short stacking energy: -137.851
Base-Backbone interact. energy: -0.017
local terms energy: -144.446810
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -19.136
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -48.423
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -510.053601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.053601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.363264 (E_RNA)
where:
Base-Base interactions energy: -371.803
where: short stacking energy: -143.810
Base-Backbone interact. energy: -0.079
local terms energy: -138.481317
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -25.172
flat angles C4'-P-C4' energy: -22.575
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -49.279
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: 3
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -495.385809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.385809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.747790 (E_RNA)
where:
Base-Base interactions energy: -344.952
where: short stacking energy: -127.673
Base-Backbone interact. energy: 0.519
local terms energy: -152.314522
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -41.307
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: 1, replica: 10
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -551.868951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.868951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.003148 (E_RNA)
where:
Base-Base interactions energy: -389.707
where: short stacking energy: -154.701
Base-Backbone interact. energy: -0.042
local terms energy: -162.254248
where:
bonds (distance) C4'-P energy: -24.792
bonds (distance) P-C4' energy: -34.200
flat angles C4'-P-C4' energy: -31.310
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -46.594
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: 7
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -540.457711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.457711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.802909 (E_RNA)
where:
Base-Base interactions energy: -380.284
where: short stacking energy: -151.887
Base-Backbone interact. energy: -0.122
local terms energy: -160.397247
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -29.486
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -551.468558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.468558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.604123 (E_RNA)
where:
Base-Base interactions energy: -394.983
where: short stacking energy: -151.429
Base-Backbone interact. energy: -0.000
local terms energy: -156.620543
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -29.946
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -45.728
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -546.938582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.938582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.191786 (E_RNA)
where:
Base-Base interactions energy: -388.736
where: short stacking energy: -153.104
Base-Backbone interact. energy: -0.004
local terms energy: -158.450943
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -50.274
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: 2
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -524.592736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.592736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.070660 (E_RNA)
where:
Base-Base interactions energy: -383.701
where: short stacking energy: -151.121
Base-Backbone interact. energy: -0.198
local terms energy: -141.171191
where:
bonds (distance) C4'-P energy: -21.175
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -15.841
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -520.077634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.162555 (E_RNA)
where:
Base-Base interactions energy: -372.090
where: short stacking energy: -143.548
Base-Backbone interact. energy: -0.077
local terms energy: -148.126928
where:
bonds (distance) C4'-P energy: -23.661
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -47.244
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -503.151513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.151513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.602190 (E_RNA)
where:
Base-Base interactions energy: -369.759
where: short stacking energy: -146.018
Base-Backbone interact. energy: -0.009
local terms energy: -134.752125
where:
bonds (distance) C4'-P energy: -24.911
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -24.642
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -44.060
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -487.442681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.442681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.843335 (E_RNA)
where:
Base-Base interactions energy: -355.347
where: short stacking energy: -132.925
Base-Backbone interact. energy: -0.003
local terms energy: -132.492972
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -23.103
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -41.311
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -499.572929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.572929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.795450 (E_RNA)
where:
Base-Base interactions energy: -364.709
where: short stacking energy: -141.887
Base-Backbone interact. energy: -0.657
local terms energy: -136.941741
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -42.939
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -491.070693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.070693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.877833 (E_RNA)
where:
Base-Base interactions energy: -361.420
where: short stacking energy: -135.658
Base-Backbone interact. energy: -0.029
local terms energy: -130.428667
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -43.099
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: 7
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -554.808422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.808422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.034987 (E_RNA)
where:
Base-Base interactions energy: -397.583
where: short stacking energy: -153.845
Base-Backbone interact. energy: -0.010
local terms energy: -157.442140
where:
bonds (distance) C4'-P energy: -22.403
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -26.226
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -546.973456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.973456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.027394 (E_RNA)
where:
Base-Base interactions energy: -395.283
where: short stacking energy: -154.956
Base-Backbone interact. energy: -0.002
local terms energy: -151.741859
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -49.244
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -537.899381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.264622 (E_RNA)
where:
Base-Base interactions energy: -387.747
where: short stacking energy: -153.513
Base-Backbone interact. energy: -0.004
local terms energy: -150.513652
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -45.845
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: 6
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -548.284402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.284402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.726684 (E_RNA)
where:
Base-Base interactions energy: -384.843
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.017
local terms energy: -163.867156
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -33.012
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -49.301
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -519.431426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.431426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.674531 (E_RNA)
where:
Base-Base interactions energy: -375.992
where: short stacking energy: -144.667
Base-Backbone interact. energy: 0.792
local terms energy: -144.529603
where:
bonds (distance) C4'-P energy: -18.783
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -524.959954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.959954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.193441 (E_RNA)
where:
Base-Base interactions energy: -380.905
where: short stacking energy: -155.329
Base-Backbone interact. energy: -0.001
local terms energy: -144.287962
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -18.926
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -514.717215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.717215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.903657 (E_RNA)
where:
Base-Base interactions energy: -374.108
where: short stacking energy: -140.585
Base-Backbone interact. energy: -0.015
local terms energy: -140.780265
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -43.985
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -490.329795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.329795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.315622 (E_RNA)
where:
Base-Base interactions energy: -355.517
where: short stacking energy: -129.339
Base-Backbone interact. energy: -0.002
local terms energy: -135.796227
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -20.589
flat angles C4'-P-C4' energy: -24.329
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -40.525
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -488.271600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.271600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.945730 (E_RNA)
where:
Base-Base interactions energy: -354.131
where: short stacking energy: -139.442
Base-Backbone interact. energy: -0.164
local terms energy: -134.650330
where:
bonds (distance) C4'-P energy: -20.523
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -43.167
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: 10, replica: 1
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -489.975699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.975699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.311632 (E_RNA)
where:
Base-Base interactions energy: -347.501
where: short stacking energy: -129.176
Base-Backbone interact. energy: -0.035
local terms energy: -142.776277
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -42.195
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: 7
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -549.727473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.727473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.762110 (E_RNA)
where:
Base-Base interactions energy: -391.165
where: short stacking energy: -146.278
Base-Backbone interact. energy: -0.033
local terms energy: -158.564141
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -27.800
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -44.384
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -547.595088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.813598 (E_RNA)
where:
Base-Base interactions energy: -395.672
where: short stacking energy: -156.241
Base-Backbone interact. energy: -0.001
local terms energy: -152.140726
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -48.741
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -539.387571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.855260 (E_RNA)
where:
Base-Base interactions energy: -383.202
where: short stacking energy: -150.925
Base-Backbone interact. energy: -0.187
local terms energy: -156.718961
where:
bonds (distance) C4'-P energy: -31.546
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -542.659399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.659399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.304924 (E_RNA)
where:
Base-Base interactions energy: -390.657
where: short stacking energy: -152.862
Base-Backbone interact. energy: -0.229
local terms energy: -152.419745
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -47.982
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: 5, replica: 9
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -526.689511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.689511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.384255 (E_RNA)
where:
Base-Base interactions energy: -378.208
where: short stacking energy: -143.080
Base-Backbone interact. energy: -0.005
local terms energy: -149.170816
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -44.809
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: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -520.212615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.212615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.321961 (E_RNA)
where:
Base-Base interactions energy: -375.690
where: short stacking energy: -145.431
Base-Backbone interact. energy: -0.007
local terms energy: -144.624931
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -46.601
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -522.174505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.174505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.507232 (E_RNA)
where:
Base-Base interactions energy: -375.574
where: short stacking energy: -151.284
Base-Backbone interact. energy: -0.001
local terms energy: -148.094438
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -26.827
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -48.218
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -492.502435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.502435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.771648 (E_RNA)
where:
Base-Base interactions energy: -367.511
where: short stacking energy: -143.069
Base-Backbone interact. energy: -0.041
local terms energy: -125.219264
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -23.066
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -10.165
tors. eta vs tors. theta energy: -43.434
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: 9, replica: 8
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -487.231026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.231026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.357516 (E_RNA)
where:
Base-Base interactions energy: -346.002
where: short stacking energy: -129.105
Base-Backbone interact. energy: 0.267
local terms energy: -141.622018
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -18.229
tors. eta vs tors. theta energy: -41.833
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: 10, replica: 1
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -488.368257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.368257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.048252 (E_RNA)
where:
Base-Base interactions energy: -362.208
where: short stacking energy: -133.142
Base-Backbone interact. energy: -0.177
local terms energy: -126.663484
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -24.577
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -43.931
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -561.881675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.023081 (E_RNA)
where:
Base-Base interactions energy: -395.074
where: short stacking energy: -154.641
Base-Backbone interact. energy: -0.709
local terms energy: -166.239322
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -48.063
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -547.665918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.665918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.163350 (E_RNA)
where:
Base-Base interactions energy: -394.615
where: short stacking energy: -156.751
Base-Backbone interact. energy: -0.001
local terms energy: -153.547199
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -48.582
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: 3, replica: 6
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -541.251547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.251547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.405184 (E_RNA)
where:
Base-Base interactions energy: -385.366
where: short stacking energy: -150.905
Base-Backbone interact. energy: -0.004
local terms energy: -156.072103
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -536.410195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.410195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.818030 (E_RNA)
where:
Base-Base interactions energy: -379.918
where: short stacking energy: -147.069
Base-Backbone interact. energy: -0.091
local terms energy: -156.809160
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -47.488
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -519.433603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.433603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.733839 (E_RNA)
where:
Base-Base interactions energy: -378.309
where: short stacking energy: -143.864
Base-Backbone interact. energy: 1.274
local terms energy: -142.698287
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -25.300
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -47.299
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -516.719711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.719711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.846011 (E_RNA)
where:
Base-Base interactions energy: -370.456
where: short stacking energy: -145.171
Base-Backbone interact. energy: -0.084
local terms energy: -146.306414
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -26.989
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -42.870
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -493.672411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.672411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.267589 (E_RNA)
where:
Base-Base interactions energy: -362.427
where: short stacking energy: -138.979
Base-Backbone interact. energy: -0.003
local terms energy: -131.837246
where:
bonds (distance) C4'-P energy: -21.280
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -23.593
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -45.260
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: 5
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -495.509414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.509414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.763246 (E_RNA)
where:
Base-Base interactions energy: -365.611
where: short stacking energy: -134.288
Base-Backbone interact. energy: -0.226
local terms energy: -129.926603
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -41.733
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -472.265063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.265063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.541536 (E_RNA)
where:
Base-Base interactions energy: -340.409
where: short stacking energy: -123.664
Base-Backbone interact. energy: 0.249
local terms energy: -132.381420
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -22.167
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -39.445
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -495.250924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.250924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.636631 (E_RNA)
where:
Base-Base interactions energy: -357.772
where: short stacking energy: -140.111
Base-Backbone interact. energy: -0.487
local terms energy: -137.377470
where:
bonds (distance) C4'-P energy: -19.193
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -564.194738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.194738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.305034 (E_RNA)
where:
Base-Base interactions energy: -397.493
where: short stacking energy: -159.000
Base-Backbone interact. energy: -0.136
local terms energy: -166.676038
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -53.613
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -551.625141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.625141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.833055 (E_RNA)
where:
Base-Base interactions energy: -395.278
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.002
local terms energy: -157.110927
where:
bonds (distance) C4'-P energy: -22.030
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -541.236466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.417907 (E_RNA)
where:
Base-Base interactions energy: -385.338
where: short stacking energy: -147.723
Base-Backbone interact. energy: -0.010
local terms energy: -156.069335
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -44.871
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: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -539.512770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.512770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.715259 (E_RNA)
where:
Base-Base interactions energy: -385.638
where: short stacking energy: -147.612
Base-Backbone interact. energy: -0.002
local terms energy: -154.075316
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -45.538
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -526.826857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.826857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.992261 (E_RNA)
where:
Base-Base interactions energy: -384.390
where: short stacking energy: -144.038
Base-Backbone interact. energy: -0.281
local terms energy: -142.320932
where:
bonds (distance) C4'-P energy: -21.027
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -27.159
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -46.703
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -502.842405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.842405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.199208 (E_RNA)
where:
Base-Base interactions energy: -364.139
where: short stacking energy: -135.848
Base-Backbone interact. energy: -0.019
local terms energy: -139.320985
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -26.605
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -41.353
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -507.535069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.535069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.863771 (E_RNA)
where:
Base-Base interactions energy: -362.687
where: short stacking energy: -135.819
Base-Backbone interact. energy: -0.001
local terms energy: -145.458411
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -28.368
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -489.751759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.758194 (E_RNA)
where:
Base-Base interactions energy: -349.342
where: short stacking energy: -137.917
Base-Backbone interact. energy: -0.806
local terms energy: -140.610045
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -44.572
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -489.911007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.911007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.926930 (E_RNA)
where:
Base-Base interactions energy: -355.688
where: short stacking energy: -135.820
Base-Backbone interact. energy: -0.113
local terms energy: -135.125272
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -46.767
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: 10, replica: 8
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -472.425071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.425071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.016067 (E_RNA)
where:
Base-Base interactions energy: -331.814
where: short stacking energy: -129.583
Base-Backbone interact. energy: -0.056
local terms energy: -141.146138
where:
bonds (distance) C4'-P energy: -22.812
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -41.738
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: 1, replica: 6
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -564.433902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.433902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.790628 (E_RNA)
where:
Base-Base interactions energy: -398.952
where: short stacking energy: -152.317
Base-Backbone interact. energy: -0.457
local terms energy: -165.566349
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -34.511
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -549.498094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.498094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.724389 (E_RNA)
where:
Base-Base interactions energy: -391.133
where: short stacking energy: -152.172
Base-Backbone interact. energy: -0.003
local terms energy: -158.589280
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -50.191
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: 204
Temperature: 1.000000
Total energy: -537.370579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.370579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.801697 (E_RNA)
where:
Base-Base interactions energy: -390.487
where: short stacking energy: -150.455
Base-Backbone interact. energy: -0.082
local terms energy: -147.232611
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -20.056
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -43.623
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: 4, replica: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -536.920462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.920462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.763681 (E_RNA)
where:
Base-Base interactions energy: -385.792
where: short stacking energy: -154.616
Base-Backbone interact. energy: -0.018
local terms energy: -151.953429
where:
bonds (distance) C4'-P energy: -24.560
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -48.359
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: 5, replica: 3
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -515.295741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.295741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.664310 (E_RNA)
where:
Base-Base interactions energy: -377.281
where: short stacking energy: -141.855
Base-Backbone interact. energy: -0.129
local terms energy: -138.254774
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -20.120
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -44.884
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -519.222310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.222310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.647012 (E_RNA)
where:
Base-Base interactions energy: -370.090
where: short stacking energy: -141.035
Base-Backbone interact. energy: -0.255
local terms energy: -149.301262
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -45.803
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: 1
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -495.975251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.975251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.192752 (E_RNA)
where:
Base-Base interactions energy: -371.015
where: short stacking energy: -139.017
Base-Backbone interact. energy: -0.219
local terms energy: -124.958869
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -23.301
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -38.155
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -507.029139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.029139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.180473 (E_RNA)
where:
Base-Base interactions energy: -372.940
where: short stacking energy: -144.796
Base-Backbone interact. energy: -0.060
local terms energy: -134.180286
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -40.100
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -491.106633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.106633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.804923 (E_RNA)
where:
Base-Base interactions energy: -361.011
where: short stacking energy: -141.718
Base-Backbone interact. energy: -0.119
local terms energy: -130.674883
where:
bonds (distance) C4'-P energy: -16.923
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -41.015
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -481.156991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.156991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.572255 (E_RNA)
where:
Base-Base interactions energy: -359.944
where: short stacking energy: -133.323
Base-Backbone interact. energy: -0.121
local terms energy: -121.507027
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -40.526
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: 6
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -553.313035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.313035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.410339 (E_RNA)
where:
Base-Base interactions energy: -394.788
where: short stacking energy: -150.971
Base-Backbone interact. energy: -0.009
local terms energy: -158.613042
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -544.066813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.066813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.166995 (E_RNA)
where:
Base-Base interactions energy: -382.601
where: short stacking energy: -147.110
Base-Backbone interact. energy: -0.001
local terms energy: -161.565873
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -48.598
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: 9
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -535.649421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.649421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.990458 (E_RNA)
where:
Base-Base interactions energy: -385.530
where: short stacking energy: -153.935
Base-Backbone interact. energy: -0.001
local terms energy: -150.459266
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -46.576
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: 7
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -544.241066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.241066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.026701 (E_RNA)
where:
Base-Base interactions energy: -393.905
where: short stacking energy: -157.679
Base-Backbone interact. energy: -0.000
local terms energy: -151.121732
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -48.401
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: 5, replica: 3
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -522.198925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.198925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.527324 (E_RNA)
where:
Base-Base interactions energy: -376.544
where: short stacking energy: -145.184
Base-Backbone interact. energy: -0.242
local terms energy: -145.750841
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -43.404
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -508.269613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.269613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.640291 (E_RNA)
where:
Base-Base interactions energy: -353.709
where: short stacking energy: -140.720
Base-Backbone interact. energy: -0.045
local terms energy: -156.089338
where:
bonds (distance) C4'-P energy: -27.664
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -45.526
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -516.850496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.850496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.198070 (E_RNA)
where:
Base-Base interactions energy: -375.776
where: short stacking energy: -139.179
Base-Backbone interact. energy: 1.135
local terms energy: -142.557143
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -24.076
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -495.260253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.260253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.720531 (E_RNA)
where:
Base-Base interactions energy: -360.186
where: short stacking energy: -138.645
Base-Backbone interact. energy: -0.133
local terms energy: -135.401043
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -42.773
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -492.856844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.856844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.355922 (E_RNA)
where:
Base-Base interactions energy: -350.749
where: short stacking energy: -132.649
Base-Backbone interact. energy: -0.003
local terms energy: -142.603988
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -27.117
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -44.087
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: 5
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -488.368017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.368017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.809541 (E_RNA)
where:
Base-Base interactions energy: -359.430
where: short stacking energy: -136.273
Base-Backbone interact. energy: 1.475
local terms energy: -130.854678
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -20.191
flat angles C4'-P-C4' energy: -24.866
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -39.020
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: 1, replica: 6
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -551.449562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.449562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.583311 (E_RNA)
where:
Base-Base interactions energy: -397.111
where: short stacking energy: -155.406
Base-Backbone interact. energy: -0.036
local terms energy: -154.988366
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -549.027017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.027017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.204575 (E_RNA)
where:
Base-Base interactions energy: -388.587
where: short stacking energy: -154.464
Base-Backbone interact. energy: -0.001
local terms energy: -160.617092
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -26.319
tors. eta vs tors. theta energy: -48.202
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: 9
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -542.433564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.433564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.640315 (E_RNA)
where:
Base-Base interactions energy: -391.283
where: short stacking energy: -148.444
Base-Backbone interact. energy: 0.595
local terms energy: -153.949542
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -542.098239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.098239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.421081 (E_RNA)
where:
Base-Base interactions energy: -385.758
where: short stacking energy: -151.179
Base-Backbone interact. energy: -0.020
local terms energy: -156.644004
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -47.302
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: 1
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -516.412281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.412281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.982228 (E_RNA)
where:
Base-Base interactions energy: -374.043
where: short stacking energy: -147.077
Base-Backbone interact. energy: -0.020
local terms energy: -145.317910
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -24.545
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -43.164
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -521.153178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.153178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.785384 (E_RNA)
where:
Base-Base interactions energy: -373.596
where: short stacking energy: -147.514
Base-Backbone interact. energy: -0.478
local terms energy: -147.710902
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -43.774
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: 7, replica: 8
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -516.731704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.731704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.095152 (E_RNA)
where:
Base-Base interactions energy: -383.174
where: short stacking energy: -142.855
Base-Backbone interact. energy: -0.001
local terms energy: -133.920523
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -19.673
flat angles C4'-P-C4' energy: -25.621
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -46.323
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: 10
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -483.210368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.210368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.533098 (E_RNA)
where:
Base-Base interactions energy: -344.283
where: short stacking energy: -135.982
Base-Backbone interact. energy: -0.124
local terms energy: -139.835919
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -40.265
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -488.944189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.944189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.432368 (E_RNA)
where:
Base-Base interactions energy: -363.157
where: short stacking energy: -137.289
Base-Backbone interact. energy: -0.017
local terms energy: -126.259120
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -29.622
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -40.933
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -499.515059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.515059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.434047 (E_RNA)
where:
Base-Base interactions energy: -352.735
where: short stacking energy: -137.745
Base-Backbone interact. energy: -0.081
local terms energy: -147.618296
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -26.925
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -49.402
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: 1, replica: 6
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -548.277811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.277811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.527716 (E_RNA)
where:
Base-Base interactions energy: -387.970
where: short stacking energy: -150.338
Base-Backbone interact. energy: -0.014
local terms energy: -160.661823
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -31.573
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -47.712
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -541.600614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.864039 (E_RNA)
where:
Base-Base interactions energy: -387.883
where: short stacking energy: -147.562
Base-Backbone interact. energy: -0.161
local terms energy: -153.820513
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -45.659
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: 4
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -551.263889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.263889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.783726 (E_RNA)
where:
Base-Base interactions energy: -388.590
where: short stacking energy: -151.249
Base-Backbone interact. energy: -0.001
local terms energy: -163.193092
where:
bonds (distance) C4'-P energy: -31.000
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -51.466
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: 4, replica: 7
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -536.971366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.971366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.566239 (E_RNA)
where:
Base-Base interactions energy: -381.474
where: short stacking energy: -146.251
Base-Backbone interact. energy: -0.001
local terms energy: -156.091051
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -508.856925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.856925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.861872 (E_RNA)
where:
Base-Base interactions energy: -372.890
where: short stacking energy: -141.196
Base-Backbone interact. energy: -0.664
local terms energy: -135.769288
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -39.322
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -512.907405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.907405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.244142 (E_RNA)
where:
Base-Base interactions energy: -365.870
where: short stacking energy: -142.168
Base-Backbone interact. energy: -0.380
local terms energy: -146.993817
where:
bonds (distance) C4'-P energy: -20.353
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -44.879
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: 207
Temperature: 1.200000
Total energy: -514.988502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.988502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.313788 (E_RNA)
where:
Base-Base interactions energy: -375.246
where: short stacking energy: -142.097
Base-Backbone interact. energy: -0.064
local terms energy: -141.232572
where:
bonds (distance) C4'-P energy: -20.591
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -44.788
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -505.044444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.044444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.246222 (E_RNA)
where:
Base-Base interactions energy: -372.495
where: short stacking energy: -133.201
Base-Backbone interact. energy: -0.069
local terms energy: -132.682841
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -42.901
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -482.192473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.192473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.016261 (E_RNA)
where:
Base-Base interactions energy: -361.578
where: short stacking energy: -138.490
Base-Backbone interact. energy: -0.017
local terms energy: -121.420745
where:
bonds (distance) C4'-P energy: -15.341
bonds (distance) P-C4' energy: -23.590
flat angles C4'-P-C4' energy: -21.404
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -41.835
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -503.237025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.237025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.498740 (E_RNA)
where:
Base-Base interactions energy: -367.969
where: short stacking energy: -143.527
Base-Backbone interact. energy: -0.002
local terms energy: -136.920541
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -19.958
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -547.210536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.210536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.437425 (E_RNA)
where:
Base-Base interactions energy: -389.098
where: short stacking energy: -153.910
Base-Backbone interact. energy: -0.028
local terms energy: -158.311172
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -31.123
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -48.493
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -547.834698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.834698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.110688 (E_RNA)
where:
Base-Base interactions energy: -390.299
where: short stacking energy: -149.781
Base-Backbone interact. energy: -0.286
local terms energy: -157.526321
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -48.704
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: 3, replica: 4
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -553.596709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.596709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.059582 (E_RNA)
where:
Base-Base interactions energy: -387.547
where: short stacking energy: -150.770
Base-Backbone interact. energy: -0.005
local terms energy: -166.507764
where:
bonds (distance) C4'-P energy: -31.621
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -50.103
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -532.614983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.614983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.913925 (E_RNA)
where:
Base-Base interactions energy: -384.427
where: short stacking energy: -150.312
Base-Backbone interact. energy: -0.001
local terms energy: -148.485446
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -22.245
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -48.160
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: 8
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -527.023074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.023074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.754650 (E_RNA)
where:
Base-Base interactions energy: -380.009
where: short stacking energy: -149.400
Base-Backbone interact. energy: -0.001
local terms energy: -147.744875
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -33.395
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -46.292
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: 6, replica: 1
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -508.370917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.370917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.705087 (E_RNA)
where:
Base-Base interactions energy: -368.737
where: short stacking energy: -139.777
Base-Backbone interact. energy: 0.832
local terms energy: -140.800182
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -39.655
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -502.555961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.555961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.123518 (E_RNA)
where:
Base-Base interactions energy: -367.468
where: short stacking energy: -138.708
Base-Backbone interact. energy: -0.050
local terms energy: -135.605101
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -25.467
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -42.644
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -499.379218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.379218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.612849 (E_RNA)
where:
Base-Base interactions energy: -369.967
where: short stacking energy: -146.798
Base-Backbone interact. energy: -0.041
local terms energy: -129.604449
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -9.282
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -42.480
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: 2
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -478.786791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.786791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.239184 (E_RNA)
where:
Base-Base interactions energy: -356.353
where: short stacking energy: -130.251
Base-Backbone interact. energy: -0.051
local terms energy: -122.835078
where:
bonds (distance) C4'-P energy: -18.872
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -39.731
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: 10
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -487.943520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.943520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.453482 (E_RNA)
where:
Base-Base interactions energy: -348.760
where: short stacking energy: -131.355
Base-Backbone interact. energy: -0.029
local terms energy: -139.665065
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -43.764
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -554.482814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.482814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.766384 (E_RNA)
where:
Base-Base interactions energy: -391.757
where: short stacking energy: -152.553
Base-Backbone interact. energy: -0.070
local terms energy: -164.138583
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -556.829634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.829634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.034963 (E_RNA)
where:
Base-Base interactions energy: -394.823
where: short stacking energy: -153.993
Base-Backbone interact. energy: -0.001
local terms energy: -162.304562
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -25.848
tors. eta vs tors. theta energy: -48.641
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -553.667666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.949456 (E_RNA)
where:
Base-Base interactions energy: -399.107
where: short stacking energy: -156.654
Base-Backbone interact. energy: -0.005
local terms energy: -154.837560
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -48.946
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: 8
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -537.294818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.294818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.674470 (E_RNA)
where:
Base-Base interactions energy: -385.238
where: short stacking energy: -147.179
Base-Backbone interact. energy: -0.004
local terms energy: -152.432022
where:
bonds (distance) C4'-P energy: -23.973
bonds (distance) P-C4' energy: -24.261
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -24.560
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -538.103362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.103362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.522964 (E_RNA)
where:
Base-Base interactions energy: -378.886
where: short stacking energy: -152.698
Base-Backbone interact. energy: -0.004
local terms energy: -159.633647
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -46.370
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: 5
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -518.786144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.786144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.316256 (E_RNA)
where:
Base-Base interactions energy: -377.736
where: short stacking energy: -144.025
Base-Backbone interact. energy: 0.946
local terms energy: -142.526183
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -43.682
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: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -486.253805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.253805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.842857 (E_RNA)
where:
Base-Base interactions energy: -364.085
where: short stacking energy: -138.695
Base-Backbone interact. energy: -0.255
local terms energy: -124.219356
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -23.640
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -10.902
tors. eta vs tors. theta energy: -42.661
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -514.550565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.550565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.781861 (E_RNA)
where:
Base-Base interactions energy: -366.885
where: short stacking energy: -144.477
Base-Backbone interact. energy: 0.229
local terms energy: -148.125864
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -25.948
tors. eta vs tors. theta energy: -45.334
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: 9, replica: 3
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -502.517088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.517088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.900106 (E_RNA)
where:
Base-Base interactions energy: -367.162
where: short stacking energy: -134.800
Base-Backbone interact. energy: -0.391
local terms energy: -135.346718
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -44.204
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: 10
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -487.828690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.828690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.767876 (E_RNA)
where:
Base-Base interactions energy: -354.337
where: short stacking energy: -132.407
Base-Backbone interact. energy: -0.064
local terms energy: -134.751157
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -43.665
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -553.942585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.942585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.320674 (E_RNA)
where:
Base-Base interactions energy: -387.901
where: short stacking energy: -151.287
Base-Backbone interact. energy: -0.005
local terms energy: -166.414643
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -48.153
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -548.243027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.243027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.813782 (E_RNA)
where:
Base-Base interactions energy: -401.776
where: short stacking energy: -156.407
Base-Backbone interact. energy: -0.044
local terms energy: -146.993934
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -48.482
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -536.735758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.086135 (E_RNA)
where:
Base-Base interactions energy: -383.896
where: short stacking energy: -145.211
Base-Backbone interact. energy: -0.043
local terms energy: -153.146893
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -26.852
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -45.933
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: 4
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -541.855187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.855187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.925116 (E_RNA)
where:
Base-Base interactions energy: -388.622
where: short stacking energy: -154.879
Base-Backbone interact. energy: -0.003
local terms energy: -153.299366
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -526.249252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.387500 (E_RNA)
where:
Base-Base interactions energy: -369.520
where: short stacking energy: -143.778
Base-Backbone interact. energy: -0.001
local terms energy: -156.867022
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -15.901
tors. eta vs tors. theta energy: -48.977
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -523.549528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.549528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.625197 (E_RNA)
where:
Base-Base interactions energy: -376.284
where: short stacking energy: -144.995
Base-Backbone interact. energy: -0.017
local terms energy: -147.324347
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -24.800
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -44.377
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -518.919121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.919121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.092552 (E_RNA)
where:
Base-Base interactions energy: -372.780
where: short stacking energy: -137.552
Base-Backbone interact. energy: -0.754
local terms energy: -145.558862
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -45.563
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: 1
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -478.841659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.841659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.895720 (E_RNA)
where:
Base-Base interactions energy: -348.563
where: short stacking energy: -128.768
Base-Backbone interact. energy: -0.312
local terms energy: -130.021138
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -23.051
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -36.113
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: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -483.430602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.430602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.494089 (E_RNA)
where:
Base-Base interactions energy: -351.590
where: short stacking energy: -138.794
Base-Backbone interact. energy: -1.136
local terms energy: -131.767435
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -23.259
flat angles C4'-P-C4' energy: -27.110
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -39.435
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -491.035145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.035145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.405605 (E_RNA)
where:
Base-Base interactions energy: -359.184
where: short stacking energy: -137.075
Base-Backbone interact. energy: -0.117
local terms energy: -132.104509
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: -43.873
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -552.318844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.318844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.304674 (E_RNA)
where:
Base-Base interactions energy: -395.087
where: short stacking energy: -150.378
Base-Backbone interact. energy: -0.259
local terms energy: -157.958481
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -47.992
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -546.803220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.803220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.541135 (E_RNA)
where:
Base-Base interactions energy: -392.096
where: short stacking energy: -147.957
Base-Backbone interact. energy: -0.285
local terms energy: -155.159690
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -25.968
tors. eta vs tors. theta energy: -48.859
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -552.693684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.693684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.513148 (E_RNA)
where:
Base-Base interactions energy: -397.866
where: short stacking energy: -158.597
Base-Backbone interact. energy: -0.011
local terms energy: -155.813978
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -49.156
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -540.934664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.934664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.514095 (E_RNA)
where:
Base-Base interactions energy: -385.090
where: short stacking energy: -154.362
Base-Backbone interact. energy: -0.060
local terms energy: -156.378830
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.579 (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: 4
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -529.011455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.011455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.421423 (E_RNA)
where:
Base-Base interactions energy: -378.709
where: short stacking energy: -152.584
Base-Backbone interact. energy: -0.001
local terms energy: -150.711427
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -47.371
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -513.882192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.882192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.032431 (E_RNA)
where:
Base-Base interactions energy: -374.723
where: short stacking energy: -140.594
Base-Backbone interact. energy: -0.005
local terms energy: -139.304828
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -22.223
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -43.360
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: 7, replica: 7
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -513.439196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.439196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.774481 (E_RNA)
where:
Base-Base interactions energy: -375.517
where: short stacking energy: -148.179
Base-Backbone interact. energy: -0.001
local terms energy: -138.256249
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -18.789
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -44.863
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -495.185647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.185647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.390713 (E_RNA)
where:
Base-Base interactions energy: -364.086
where: short stacking energy: -136.682
Base-Backbone interact. energy: -0.014
local terms energy: -132.290735
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -47.325
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: 9, replica: 1
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -462.963922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.963922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.443577 (E_RNA)
where:
Base-Base interactions energy: -349.208
where: short stacking energy: -136.904
Base-Backbone interact. energy: -0.039
local terms energy: -114.895302
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -17.651
flat angles C4'-P-C4' energy: -24.330
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -38.296
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -484.541728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.541728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.933350 (E_RNA)
where:
Base-Base interactions energy: -359.915
where: short stacking energy: -136.391
Base-Backbone interact. energy: -0.658
local terms energy: -124.360408
where:
bonds (distance) C4'-P energy: -17.367
bonds (distance) P-C4' energy: -18.271
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -20.282
tors. eta vs tors. theta energy: -42.256
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: 1, replica: 8
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -550.953431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.953431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.789517 (E_RNA)
where:
Base-Base interactions energy: -394.232
where: short stacking energy: -152.586
Base-Backbone interact. energy: -0.132
local terms energy: -157.425398
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -49.645
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: 2, replica: 6
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -554.763559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.763559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.099966 (E_RNA)
where:
Base-Base interactions energy: -392.839
where: short stacking energy: -154.393
Base-Backbone interact. energy: -0.026
local terms energy: -162.235196
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -48.850
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -551.889352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.889352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.295275 (E_RNA)
where:
Base-Base interactions energy: -389.964
where: short stacking energy: -152.962
Base-Backbone interact. energy: -0.019
local terms energy: -162.311881
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -31.665
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -47.757
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: 4, replica: 5
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -543.788325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.788325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.959770 (E_RNA)
where:
Base-Base interactions energy: -381.530
where: short stacking energy: -151.285
Base-Backbone interact. energy: -0.123
local terms energy: -163.307259
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -529.172134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.172134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.122041 (E_RNA)
where:
Base-Base interactions energy: -380.195
where: short stacking energy: -149.704
Base-Backbone interact. energy: -0.001
local terms energy: -149.925951
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -26.925
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -49.734
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: 6, replica: 2
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -505.429767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.847867 (E_RNA)
where:
Base-Base interactions energy: -362.193
where: short stacking energy: -141.681
Base-Backbone interact. energy: -0.002
local terms energy: -144.652911
where:
bonds (distance) C4'-P energy: -16.719
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -45.579
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: 7, replica: 7
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -514.750096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.750096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.213716 (E_RNA)
where:
Base-Base interactions energy: -372.118
where: short stacking energy: -140.850
Base-Backbone interact. energy: -0.010
local terms energy: -143.085616
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -510.199200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.199200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.616225 (E_RNA)
where:
Base-Base interactions energy: -374.242
where: short stacking energy: -143.507
Base-Backbone interact. energy: -0.242
local terms energy: -136.132287
where:
bonds (distance) C4'-P energy: -25.003
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -45.508
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: 9, replica: 10
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -499.166436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.166436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.556730 (E_RNA)
where:
Base-Base interactions energy: -360.780
where: short stacking energy: -138.305
Base-Backbone interact. energy: -0.056
local terms energy: -139.019490
where:
bonds (distance) C4'-P energy: -15.806
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -29.721
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -43.181
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -471.870754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.870754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.549189 (E_RNA)
where:
Base-Base interactions energy: -344.111
where: short stacking energy: -132.710
Base-Backbone interact. energy: -0.550
local terms energy: -127.888353
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -39.522
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -566.509769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.356656 (E_RNA)
where:
Base-Base interactions energy: -398.527
where: short stacking energy: -152.936
Base-Backbone interact. energy: -0.147
local terms energy: -168.683310
where:
bonds (distance) C4'-P energy: -31.402
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -49.570
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: 2, replica: 6
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -553.530144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.530144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.248872 (E_RNA)
where:
Base-Base interactions energy: -391.571
where: short stacking energy: -154.158
Base-Backbone interact. energy: -0.007
local terms energy: -163.241449
where:
bonds (distance) C4'-P energy: -31.795
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -49.318
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -550.325850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.325850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.658097 (E_RNA)
where:
Base-Base interactions energy: -389.963
where: short stacking energy: -152.085
Base-Backbone interact. energy: -0.000
local terms energy: -161.269337
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -27.144
tors. eta vs tors. theta energy: -47.782
Dist. restrs. and SS energy: 0.332 (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: 5
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -540.827310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.827310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.010454 (E_RNA)
where:
Base-Base interactions energy: -390.424
where: short stacking energy: -154.163
Base-Backbone interact. energy: -0.003
local terms energy: -150.583282
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -22.029
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -47.486
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: 4
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -529.141403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.141403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.245337 (E_RNA)
where:
Base-Base interactions energy: -368.798
where: short stacking energy: -146.381
Base-Backbone interact. energy: -0.611
local terms energy: -159.836299
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -514.709055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.709055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.288011 (E_RNA)
where:
Base-Base interactions energy: -369.742
where: short stacking energy: -139.827
Base-Backbone interact. energy: -0.061
local terms energy: -145.485387
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -25.486
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -513.303139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.303139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.154141 (E_RNA)
where:
Base-Base interactions energy: -363.269
where: short stacking energy: -141.936
Base-Backbone interact. energy: -0.002
local terms energy: -150.883380
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -49.242
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: 8, replica: 10
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -489.502571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.502571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.234801 (E_RNA)
where:
Base-Base interactions energy: -351.012
where: short stacking energy: -136.352
Base-Backbone interact. energy: -0.578
local terms energy: -138.645094
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -17.893
tors. eta vs tors. theta energy: -35.875
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: 3
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -495.691625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.691625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.835771 (E_RNA)
where:
Base-Base interactions energy: -352.264
where: short stacking energy: -140.614
Base-Backbone interact. energy: -0.597
local terms energy: -143.974425
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -30.662
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -44.936
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -451.165920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.165920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.146615 (E_RNA)
where:
Base-Base interactions energy: -334.490
where: short stacking energy: -127.757
Base-Backbone interact. energy: -0.202
local terms energy: -118.237015
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -17.566
tors. eta vs tors. theta energy: -38.174
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -561.928798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.928798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.752806 (E_RNA)
where:
Base-Base interactions energy: -392.337
where: short stacking energy: -153.680
Base-Backbone interact. energy: -0.001
local terms energy: -170.415079
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -34.464
flat angles P-C4'-P energy: -27.239
tors. eta vs tors. theta energy: -51.652
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: 2, replica: 6
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -550.601992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.601992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.828748 (E_RNA)
where:
Base-Base interactions energy: -393.297
where: short stacking energy: -157.395
Base-Backbone interact. energy: -0.715
local terms energy: -156.817086
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -25.534
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -48.939
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: 214
Temperature: 1.000000
Total energy: -541.606563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.606563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.824868 (E_RNA)
where:
Base-Base interactions energy: -387.186
where: short stacking energy: -147.951
Base-Backbone interact. energy: -0.002
local terms energy: -154.637022
where:
bonds (distance) C4'-P energy: -28.693
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -45.175
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -536.113851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.113851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.560193 (E_RNA)
where:
Base-Base interactions energy: -390.910
where: short stacking energy: -151.385
Base-Backbone interact. energy: -0.190
local terms energy: -145.460167
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -23.992
flat angles C4'-P-C4' energy: -24.049
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -47.426
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: 2
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -526.660401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.660401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.055270 (E_RNA)
where:
Base-Base interactions energy: -374.932
where: short stacking energy: -139.235
Base-Backbone interact. energy: -1.046
local terms energy: -151.077819
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -26.260
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -45.176
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: 4
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -515.978258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.667830 (E_RNA)
where:
Base-Base interactions energy: -376.841
where: short stacking energy: -142.958
Base-Backbone interact. energy: 2.345
local terms energy: -142.171129
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -28.382
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -44.751
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: 7, replica: 7
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -507.900622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.942868 (E_RNA)
where:
Base-Base interactions energy: -375.958
where: short stacking energy: -139.726
Base-Backbone interact. energy: -0.004
local terms energy: -131.980328
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -23.523
flat angles C4'-P-C4' energy: -24.159
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -42.381
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: 8, replica: 10
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -460.022746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.022746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.205735 (E_RNA)
where:
Base-Base interactions energy: -324.931
where: short stacking energy: -123.400
Base-Backbone interact. energy: -0.608
local terms energy: -137.667180
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -40.976
Dist. restrs. and SS energy: 3.183 (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: 3
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -509.132633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.132633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.495975 (E_RNA)
where:
Base-Base interactions energy: -364.788
where: short stacking energy: -140.875
Base-Backbone interact. energy: -0.279
local terms energy: -144.428801
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -46.322
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -410.829478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.829478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.970144 (E_RNA)
where:
Base-Base interactions energy: -286.305
where: short stacking energy: -116.469
Base-Backbone interact. energy: -0.125
local terms energy: -128.539754
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -26.175
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -37.314
Dist. restrs. and SS energy: 4.141 (S_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: 215
Temperature: 0.900000
Total energy: -561.475958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.475958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.647497 (E_RNA)
where:
Base-Base interactions energy: -398.443
where: short stacking energy: -147.006
Base-Backbone interact. energy: -0.105
local terms energy: -164.272670
where:
bonds (distance) C4'-P energy: -29.151
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -52.176
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -552.760542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.760542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.881405 (E_RNA)
where:
Base-Base interactions energy: -388.077
where: short stacking energy: -151.111
Base-Backbone interact. energy: -0.012
local terms energy: -164.792260
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -541.741205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.741205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.789145 (E_RNA)
where:
Base-Base interactions energy: -392.997
where: short stacking energy: -150.217
Base-Backbone interact. energy: 0.196
local terms energy: -148.988343
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -23.708
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -28.436
tors. eta vs tors. theta energy: -45.129
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -532.506744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.506744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.703542 (E_RNA)
where:
Base-Base interactions energy: -385.634
where: short stacking energy: -148.660
Base-Backbone interact. energy: -0.006
local terms energy: -148.068590
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -18.249
tors. eta vs tors. theta energy: -47.142
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -520.740424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.740424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.032549 (E_RNA)
where:
Base-Base interactions energy: -373.390
where: short stacking energy: -146.091
Base-Backbone interact. energy: -0.021
local terms energy: -147.643436
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -44.432
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -508.865439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.865439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.136805 (E_RNA)
where:
Base-Base interactions energy: -378.495
where: short stacking energy: -154.377
Base-Backbone interact. energy: -0.064
local terms energy: -130.578002
where:
bonds (distance) C4'-P energy: -17.774
bonds (distance) P-C4' energy: -15.922
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -44.295
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -500.365760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.365760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.503407 (E_RNA)
where:
Base-Base interactions energy: -362.686
where: short stacking energy: -132.848
Base-Backbone interact. energy: -0.341
local terms energy: -138.029994
where:
bonds (distance) C4'-P energy: -21.667
bonds (distance) P-C4' energy: -23.152
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -44.897
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -506.882983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.882983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.403088 (E_RNA)
where:
Base-Base interactions energy: -358.791
where: short stacking energy: -136.976
Base-Backbone interact. energy: -0.069
local terms energy: -148.543239
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -44.870
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -480.550207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.550207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.184853 (E_RNA)
where:
Base-Base interactions energy: -343.514
where: short stacking energy: -129.326
Base-Backbone interact. energy: -0.846
local terms energy: -137.156725
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -20.821
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.635 (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: 1
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -469.977059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.977059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.636908 (E_RNA)
where:
Base-Base interactions energy: -337.431
where: short stacking energy: -124.715
Base-Backbone interact. energy: -0.561
local terms energy: -133.345813
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -35.805
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -555.821895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.821895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.401678 (E_RNA)
where:
Base-Base interactions energy: -392.692
where: short stacking energy: -151.076
Base-Backbone interact. energy: -0.002
local terms energy: -163.707439
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -36.862
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -48.458
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: 8
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -542.104380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.233419 (E_RNA)
where:
Base-Base interactions energy: -385.979
where: short stacking energy: -145.713
Base-Backbone interact. energy: -0.000
local terms energy: -156.254071
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -44.363
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: 2
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -546.196783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.196783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.406080 (E_RNA)
where:
Base-Base interactions energy: -390.964
where: short stacking energy: -151.061
Base-Backbone interact. energy: -0.002
local terms energy: -155.440077
where:
bonds (distance) C4'-P energy: -28.630
bonds (distance) P-C4' energy: -25.757
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -45.397
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: 5
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -547.398759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.398759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.137857 (E_RNA)
where:
Base-Base interactions energy: -391.131
where: short stacking energy: -156.762
Base-Backbone interact. energy: -0.055
local terms energy: -156.952105
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -49.056
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -522.145487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.145487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.207124 (E_RNA)
where:
Base-Base interactions energy: -376.729
where: short stacking energy: -144.205
Base-Backbone interact. energy: -0.043
local terms energy: -145.435208
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -45.346
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -506.626298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.626298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.167290 (E_RNA)
where:
Base-Base interactions energy: -361.834
where: short stacking energy: -131.857
Base-Backbone interact. energy: -0.003
local terms energy: -146.254455
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -43.146
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -517.848872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.848872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.119336 (E_RNA)
where:
Base-Base interactions energy: -375.296
where: short stacking energy: -147.821
Base-Backbone interact. energy: -0.409
local terms energy: -142.414381
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -43.723
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -508.069289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.069289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.429599 (E_RNA)
where:
Base-Base interactions energy: -371.245
where: short stacking energy: -142.767
Base-Backbone interact. energy: -0.007
local terms energy: -138.177124
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -17.035
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -46.024
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -492.073209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.073209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.627501 (E_RNA)
where:
Base-Base interactions energy: -346.102
where: short stacking energy: -130.855
Base-Backbone interact. energy: -0.361
local terms energy: -146.418453
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -40.703
Dist. restrs. and SS energy: 0.554 (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: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -467.929180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.656844 (E_RNA)
where:
Base-Base interactions energy: -344.060
where: short stacking energy: -125.866
Base-Backbone interact. energy: 1.913
local terms energy: -126.510075
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -37.564
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: 1, replica: 6
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -562.178871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.178871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.453387 (E_RNA)
where:
Base-Base interactions energy: -401.591
where: short stacking energy: -156.717
Base-Backbone interact. energy: -0.280
local terms energy: -160.582678
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -27.789
tors. eta vs tors. theta energy: -48.961
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -554.480903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.480903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.729991 (E_RNA)
where:
Base-Base interactions energy: -398.433
where: short stacking energy: -155.328
Base-Backbone interact. energy: -0.002
local terms energy: -157.646166
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -541.653944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.653944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.224302 (E_RNA)
where:
Base-Base interactions energy: -391.090
where: short stacking energy: -151.808
Base-Backbone interact. energy: -1.172
local terms energy: -149.961844
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -25.280
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -46.436
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: 4, replica: 4
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -537.341660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.341660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.175974 (E_RNA)
where:
Base-Base interactions energy: -388.393
where: short stacking energy: -149.077
Base-Backbone interact. energy: -0.002
local terms energy: -149.781038
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -45.952
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: 5, replica: 5
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -518.900744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.900744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.219417 (E_RNA)
where:
Base-Base interactions energy: -379.995
where: short stacking energy: -149.021
Base-Backbone interact. energy: -0.094
local terms energy: -139.130039
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -45.101
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: 3
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -526.773547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.773547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.102001 (E_RNA)
where:
Base-Base interactions energy: -378.525
where: short stacking energy: -144.503
Base-Backbone interact. energy: -0.011
local terms energy: -148.565759
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -47.172
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -507.220225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.220225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.366650 (E_RNA)
where:
Base-Base interactions energy: -367.392
where: short stacking energy: -134.026
Base-Backbone interact. energy: -0.054
local terms energy: -139.920725
where:
bonds (distance) C4'-P energy: -17.276
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -44.677
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: 8, replica: 10
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -512.090334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.090334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.288516 (E_RNA)
where:
Base-Base interactions energy: -367.623
where: short stacking energy: -139.736
Base-Backbone interact. energy: -0.028
local terms energy: -144.890314
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -23.872
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -43.409
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -496.363440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.363440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.523270 (E_RNA)
where:
Base-Base interactions energy: -357.951
where: short stacking energy: -136.075
Base-Backbone interact. energy: -0.001
local terms energy: -138.750267
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -44.992
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -483.038964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.038964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.317078 (E_RNA)
where:
Base-Base interactions energy: -349.660
where: short stacking energy: -135.038
Base-Backbone interact. energy: -0.018
local terms energy: -135.133295
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -29.730
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -40.721
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -554.667750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.667750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.352314 (E_RNA)
where:
Base-Base interactions energy: -398.496
where: short stacking energy: -155.089
Base-Backbone interact. energy: -0.135
local terms energy: -156.882648
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -543.632963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.077995 (E_RNA)
where:
Base-Base interactions energy: -386.671
where: short stacking energy: -144.211
Base-Backbone interact. energy: -0.006
local terms energy: -157.400319
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -545.108067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.108067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.179158 (E_RNA)
where:
Base-Base interactions energy: -384.985
where: short stacking energy: -147.697
Base-Backbone interact. energy: -0.000
local terms energy: -160.193336
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -47.779
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -545.608810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.608810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.943136 (E_RNA)
where:
Base-Base interactions energy: -388.790
where: short stacking energy: -150.001
Base-Backbone interact. energy: -0.320
local terms energy: -156.833625
where:
bonds (distance) C4'-P energy: -28.539
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -49.759
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: 218
Temperature: 1.100000
Total energy: -537.804654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.804654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.973449 (E_RNA)
where:
Base-Base interactions energy: -387.683
where: short stacking energy: -150.174
Base-Backbone interact. energy: -0.157
local terms energy: -150.133587
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -24.737
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -526.559177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.559177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.203294 (E_RNA)
where:
Base-Base interactions energy: -375.335
where: short stacking energy: -152.858
Base-Backbone interact. energy: -0.012
local terms energy: -151.856420
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -529.116298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.374342 (E_RNA)
where:
Base-Base interactions energy: -384.222
where: short stacking energy: -148.103
Base-Backbone interact. energy: -0.001
local terms energy: -145.199201
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -508.584476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.584476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.913903 (E_RNA)
where:
Base-Base interactions energy: -372.557
where: short stacking energy: -141.524
Base-Backbone interact. energy: -0.001
local terms energy: -136.355848
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -25.636
flat angles C4'-P-C4' energy: -26.493
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -46.512
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: 7
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -500.141489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.141489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.425335 (E_RNA)
where:
Base-Base interactions energy: -356.004
where: short stacking energy: -133.280
Base-Backbone interact. energy: -0.131
local terms energy: -144.290151
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -41.780
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -476.591674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.591674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.266839 (E_RNA)
where:
Base-Base interactions energy: -352.067
where: short stacking energy: -127.644
Base-Backbone interact. energy: -0.018
local terms energy: -125.243155
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -21.134
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -42.443
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -569.753386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.753386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.127328 (E_RNA)
where:
Base-Base interactions energy: -406.348
where: short stacking energy: -163.661
Base-Backbone interact. energy: -0.047
local terms energy: -165.213178
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -30.882
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -546.686176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.686176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.131556 (E_RNA)
where:
Base-Base interactions energy: -397.635
where: short stacking energy: -152.294
Base-Backbone interact. energy: -0.053
local terms energy: -149.443443
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -22.565
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -538.714413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.714413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.978758 (E_RNA)
where:
Base-Base interactions energy: -392.016
where: short stacking energy: -154.813
Base-Backbone interact. energy: -0.007
local terms energy: -149.187170
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -23.216
tors. eta vs tors. theta energy: -45.877
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -521.775563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.775563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.930686 (E_RNA)
where:
Base-Base interactions energy: -374.230
where: short stacking energy: -142.100
Base-Backbone interact. energy: -0.001
local terms energy: -148.315322
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -41.405
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -524.821754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.821754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.010177 (E_RNA)
where:
Base-Base interactions energy: -379.913
where: short stacking energy: -147.147
Base-Backbone interact. energy: -0.356
local terms energy: -144.740838
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -22.932
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -519.132983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.132983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.215505 (E_RNA)
where:
Base-Base interactions energy: -369.589
where: short stacking energy: -141.569
Base-Backbone interact. energy: -0.002
local terms energy: -149.881277
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -44.112
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -525.160770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.160770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.326676 (E_RNA)
where:
Base-Base interactions energy: -381.411
where: short stacking energy: -144.877
Base-Backbone interact. energy: -0.102
local terms energy: -143.813852
where:
bonds (distance) C4'-P energy: -19.460
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -26.884
flat angles P-C4'-P energy: -23.713
tors. eta vs tors. theta energy: -43.572
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -491.584380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.584380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.985804 (E_RNA)
where:
Base-Base interactions energy: -361.470
where: short stacking energy: -141.277
Base-Backbone interact. energy: -0.601
local terms energy: -131.617307
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -20.596
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -41.332
Dist. restrs. and SS energy: 0.401 (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: 9
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -482.258428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.258428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.417302 (E_RNA)
where:
Base-Base interactions energy: -363.417
where: short stacking energy: -131.380
Base-Backbone interact. energy: -0.006
local terms energy: -118.994382
where:
bonds (distance) C4'-P energy: -10.309
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -26.171
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -44.573
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -488.622524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.622524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.660504 (E_RNA)
where:
Base-Base interactions energy: -355.135
where: short stacking energy: -134.615
Base-Backbone interact. energy: -0.374
local terms energy: -134.151915
where:
bonds (distance) C4'-P energy: -25.004
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -24.061
flat angles P-C4'-P energy: -14.210
tors. eta vs tors. theta energy: -42.662
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -560.659926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.659926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.981088 (E_RNA)
where:
Base-Base interactions energy: -401.757
where: short stacking energy: -161.472
Base-Backbone interact. energy: -0.002
local terms energy: -159.222407
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -36.073
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -49.522
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: 8
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -547.664572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.664572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.988397 (E_RNA)
where:
Base-Base interactions energy: -387.099
where: short stacking energy: -146.878
Base-Backbone interact. energy: 0.034
local terms energy: -161.139556
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -547.288245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.288245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.179000 (E_RNA)
where:
Base-Base interactions energy: -393.318
where: short stacking energy: -153.511
Base-Backbone interact. energy: -0.004
local terms energy: -154.857064
where:
bonds (distance) C4'-P energy: -21.927
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -27.304
tors. eta vs tors. theta energy: -50.458
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: 5
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -532.498016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.729655 (E_RNA)
where:
Base-Base interactions energy: -383.539
where: short stacking energy: -153.189
Base-Backbone interact. energy: -0.607
local terms energy: -148.583906
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -44.010
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: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -522.630377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.908237 (E_RNA)
where:
Base-Base interactions energy: -375.169
where: short stacking energy: -143.956
Base-Backbone interact. energy: -0.043
local terms energy: -147.696827
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -31.930
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -45.017
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: 10
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -519.946844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.946844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.457633 (E_RNA)
where:
Base-Base interactions energy: -380.566
where: short stacking energy: -157.202
Base-Backbone interact. energy: -0.000
local terms energy: -140.086580
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -15.299
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -502.800158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.800158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.384937 (E_RNA)
where:
Base-Base interactions energy: -361.015
where: short stacking energy: -137.748
Base-Backbone interact. energy: -0.105
local terms energy: -142.265128
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -42.509
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: 3
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -494.719521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.719521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.022572 (E_RNA)
where:
Base-Base interactions energy: -365.667
where: short stacking energy: -147.597
Base-Backbone interact. energy: 0.024
local terms energy: -129.380264
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -22.550
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -17.803
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -498.092350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.092350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.700704 (E_RNA)
where:
Base-Base interactions energy: -356.109
where: short stacking energy: -136.400
Base-Backbone interact. energy: -0.012
local terms energy: -143.580061
where:
bonds (distance) C4'-P energy: -23.799
bonds (distance) P-C4' energy: -22.914
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 1.608 (S_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: 220
Temperature: 1.350000
Total energy: -499.905005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.905005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.117874 (E_RNA)
where:
Base-Base interactions energy: -361.643
where: short stacking energy: -136.862
Base-Backbone interact. energy: -0.084
local terms energy: -138.405315
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -21.148
flat angles C4'-P-C4' energy: -24.885
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -555.299131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.299131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.005827 (E_RNA)
where:
Base-Base interactions energy: -393.990
where: short stacking energy: -148.975
Base-Backbone interact. energy: -0.122
local terms energy: -162.418811
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -48.894
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -546.490581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.490581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.703227 (E_RNA)
where:
Base-Base interactions energy: -382.758
where: short stacking energy: -153.260
Base-Backbone interact. energy: -0.003
local terms energy: -164.942948
where:
bonds (distance) C4'-P energy: -32.248
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -26.691
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -536.292699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.498686 (E_RNA)
where:
Base-Base interactions energy: -382.483
where: short stacking energy: -150.480
Base-Backbone interact. energy: -0.036
local terms energy: -153.978794
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -47.528
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: 2
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -531.368969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.828333 (E_RNA)
where:
Base-Base interactions energy: -378.855
where: short stacking energy: -145.736
Base-Backbone interact. energy: -0.014
local terms energy: -152.959188
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -45.960
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: 5, replica: 5
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -529.262265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.262265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.451071 (E_RNA)
where:
Base-Base interactions energy: -380.215
where: short stacking energy: -148.924
Base-Backbone interact. energy: -0.000
local terms energy: -149.235851
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -27.228
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -527.367581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.367581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.065747 (E_RNA)
where:
Base-Base interactions energy: -377.430
where: short stacking energy: -148.140
Base-Backbone interact. energy: -0.402
local terms energy: -150.234195
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -526.633488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.176234 (E_RNA)
where:
Base-Base interactions energy: -371.510
where: short stacking energy: -141.825
Base-Backbone interact. energy: -0.002
local terms energy: -155.664380
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -25.859
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -26.968
tors. eta vs tors. theta energy: -48.068
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -507.387449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.387449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.867092 (E_RNA)
where:
Base-Base interactions energy: -365.760
where: short stacking energy: -135.809
Base-Backbone interact. energy: -0.073
local terms energy: -142.033988
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -24.165
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -45.991
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -497.512359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.966404 (E_RNA)
where:
Base-Base interactions energy: -357.423
where: short stacking energy: -137.789
Base-Backbone interact. energy: -0.003
local terms energy: -140.540953
where:
bonds (distance) C4'-P energy: -17.632
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -47.824
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: 10, replica: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -488.808389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.808389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.889378 (E_RNA)
where:
Base-Base interactions energy: -354.582
where: short stacking energy: -130.950
Base-Backbone interact. energy: -0.052
local terms energy: -134.458389
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -21.973
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -41.460
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -567.324814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.324814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.487477 (E_RNA)
where:
Base-Base interactions energy: -403.551
where: short stacking energy: -158.479
Base-Backbone interact. energy: -0.453
local terms energy: -163.482869
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -48.975
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -557.207003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.207003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.644147 (E_RNA)
where:
Base-Base interactions energy: -402.170
where: short stacking energy: -156.287
Base-Backbone interact. energy: -0.002
local terms energy: -157.804411
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -534.685501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.685501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.793693 (E_RNA)
where:
Base-Base interactions energy: -385.301
where: short stacking energy: -149.098
Base-Backbone interact. energy: -0.001
local terms energy: -149.756392
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -540.164155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.164155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.230675 (E_RNA)
where:
Base-Base interactions energy: -382.280
where: short stacking energy: -151.179
Base-Backbone interact. energy: -0.041
local terms energy: -157.909148
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -45.918
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: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -536.482522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.482522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.846593 (E_RNA)
where:
Base-Base interactions energy: -378.334
where: short stacking energy: -146.695
Base-Backbone interact. energy: -0.003
local terms energy: -158.509283
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -47.197
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: 222
Temperature: 1.150000
Total energy: -525.429684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.429684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.593526 (E_RNA)
where:
Base-Base interactions energy: -381.976
where: short stacking energy: -150.683
Base-Backbone interact. energy: -0.005
local terms energy: -143.613113
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -17.159
flat angles C4'-P-C4' energy: -34.632
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -46.275
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: 1
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -509.379303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.379303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.547455 (E_RNA)
where:
Base-Base interactions energy: -368.140
where: short stacking energy: -135.279
Base-Backbone interact. energy: -0.049
local terms energy: -141.358514
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -44.850
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -489.612960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.209723 (E_RNA)
where:
Base-Base interactions energy: -345.468
where: short stacking energy: -125.664
Base-Backbone interact. energy: -0.008
local terms energy: -144.733724
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -41.552
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: 9, replica: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -507.422318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.422318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.835141 (E_RNA)
where:
Base-Base interactions energy: -374.779
where: short stacking energy: -139.951
Base-Backbone interact. energy: -0.004
local terms energy: -133.052417
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -15.452
flat angles C4'-P-C4' energy: -26.583
flat angles P-C4'-P energy: -20.479
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -481.174721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.174721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.297742 (E_RNA)
where:
Base-Base interactions energy: -352.835
where: short stacking energy: -128.919
Base-Backbone interact. energy: 0.222
local terms energy: -130.103659
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -43.099
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -562.970162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.970162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.288970 (E_RNA)
where:
Base-Base interactions energy: -404.040
where: short stacking energy: -155.142
Base-Backbone interact. energy: -0.003
local terms energy: -159.246602
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -50.605
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -547.264234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.264234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.515220 (E_RNA)
where:
Base-Base interactions energy: -388.309
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.008
local terms energy: -159.198160
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -45.646
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -542.173796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.173796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.355997 (E_RNA)
where:
Base-Base interactions energy: -384.045
where: short stacking energy: -151.617
Base-Backbone interact. energy: -0.240
local terms energy: -158.893393
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -529.331564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.331564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.387033 (E_RNA)
where:
Base-Base interactions energy: -375.943
where: short stacking energy: -138.570
Base-Backbone interact. energy: -0.110
local terms energy: -153.333999
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -25.688
tors. eta vs tors. theta energy: -41.238
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: 8
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -527.367641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.367641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.728614 (E_RNA)
where:
Base-Base interactions energy: -375.080
where: short stacking energy: -143.758
Base-Backbone interact. energy: -0.184
local terms energy: -152.464770
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -46.221
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -511.823667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.823667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.351296 (E_RNA)
where:
Base-Base interactions energy: -376.831
where: short stacking energy: -140.418
Base-Backbone interact. energy: -0.852
local terms energy: -134.667540
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -21.200
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -19.018
tors. eta vs tors. theta energy: -42.566
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -516.531359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.531359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.996749 (E_RNA)
where:
Base-Base interactions energy: -372.709
where: short stacking energy: -141.671
Base-Backbone interact. energy: 0.128
local terms energy: -144.415831
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -24.034
flat angles C4'-P-C4' energy: -33.554
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -46.808
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: 223
Temperature: 1.250000
Total energy: -513.660683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.660683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.768116 (E_RNA)
where:
Base-Base interactions energy: -380.031
where: short stacking energy: -154.064
Base-Backbone interact. energy: -0.001
local terms energy: -134.276013
where:
bonds (distance) C4'-P energy: -21.079
bonds (distance) P-C4' energy: -14.121
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -19.538
tors. eta vs tors. theta energy: -47.286
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -501.732438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.732438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.191987 (E_RNA)
where:
Base-Base interactions energy: -371.119
where: short stacking energy: -147.165
Base-Backbone interact. energy: -0.002
local terms energy: -132.170833
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -486.287737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.287737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.419641 (E_RNA)
where:
Base-Base interactions energy: -352.347
where: short stacking energy: -134.056
Base-Backbone interact. energy: -0.575
local terms energy: -134.497821
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -44.167
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -548.600222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.600222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.718238 (E_RNA)
where:
Base-Base interactions energy: -396.491
where: short stacking energy: -154.205
Base-Backbone interact. energy: -0.013
local terms energy: -153.290051
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -48.335
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -558.899983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.899983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.001793 (E_RNA)
where:
Base-Base interactions energy: -397.981
where: short stacking energy: -154.742
Base-Backbone interact. energy: -0.001
local terms energy: -161.020139
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -535.943133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.943133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.059986 (E_RNA)
where:
Base-Base interactions energy: -386.214
where: short stacking energy: -144.204
Base-Backbone interact. energy: -0.780
local terms energy: -149.065767
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -43.502
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: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -535.575637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.575637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.643076 (E_RNA)
where:
Base-Base interactions energy: -386.472
where: short stacking energy: -150.496
Base-Backbone interact. energy: -0.001
local terms energy: -151.321601
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -33.304
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -49.121
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -523.290998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.290998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.598405 (E_RNA)
where:
Base-Base interactions energy: -373.309
where: short stacking energy: -148.852
Base-Backbone interact. energy: -0.008
local terms energy: -150.281585
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -29.666
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -41.111
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -523.220538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.220538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.387406 (E_RNA)
where:
Base-Base interactions energy: -371.366
where: short stacking energy: -144.596
Base-Backbone interact. energy: -0.007
local terms energy: -152.260054
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -31.549
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -44.948
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -514.227802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.227802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.776615 (E_RNA)
where:
Base-Base interactions energy: -372.151
where: short stacking energy: -146.994
Base-Backbone interact. energy: -0.028
local terms energy: -142.597795
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -507.971474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.971474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.183528 (E_RNA)
where:
Base-Base interactions energy: -367.348
where: short stacking energy: -135.707
Base-Backbone interact. energy: -0.016
local terms energy: -140.819614
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -26.051
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -493.351385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.666858 (E_RNA)
where:
Base-Base interactions energy: -357.423
where: short stacking energy: -134.505
Base-Backbone interact. energy: -0.190
local terms energy: -136.053280
where:
bonds (distance) C4'-P energy: -15.798
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -41.138
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: 10, replica: 10
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -502.467912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.467912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.790772 (E_RNA)
where:
Base-Base interactions energy: -368.646
where: short stacking energy: -137.945
Base-Backbone interact. energy: -0.007
local terms energy: -134.137104
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -19.032
flat angles C4'-P-C4' energy: -24.195
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -46.368
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: 1, replica: 2
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -559.851046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.851046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.026857 (E_RNA)
where:
Base-Base interactions energy: -390.756
where: short stacking energy: -149.720
Base-Backbone interact. energy: -0.267
local terms energy: -169.004105
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -33.909
flat angles C4'-P-C4' energy: -34.830
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -48.527
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: 4
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -554.669026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.669026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.752432 (E_RNA)
where:
Base-Base interactions energy: -393.910
where: short stacking energy: -156.763
Base-Backbone interact. energy: -0.122
local terms energy: -160.720137
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -27.308
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -47.529
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: 5
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -532.980890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.980890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.444532 (E_RNA)
where:
Base-Base interactions energy: -382.190
where: short stacking energy: -143.790
Base-Backbone interact. energy: -0.046
local terms energy: -151.208465
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -541.984209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.984209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.299128 (E_RNA)
where:
Base-Base interactions energy: -380.996
where: short stacking energy: -156.808
Base-Backbone interact. energy: -0.001
local terms energy: -161.301951
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -534.314736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.314736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.888684 (E_RNA)
where:
Base-Base interactions energy: -388.747
where: short stacking energy: -150.217
Base-Backbone interact. energy: -0.002
local terms energy: -146.139171
where:
bonds (distance) C4'-P energy: -23.975
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -45.710
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -518.508481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.260105 (E_RNA)
where:
Base-Base interactions energy: -375.142
where: short stacking energy: -143.517
Base-Backbone interact. energy: -0.001
local terms energy: -144.117600
where:
bonds (distance) C4'-P energy: -23.174
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -47.643
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -500.632124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.632124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.424380 (E_RNA)
where:
Base-Base interactions energy: -359.667
where: short stacking energy: -143.782
Base-Backbone interact. energy: -0.577
local terms energy: -141.179953
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -511.252362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.252362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.507387 (E_RNA)
where:
Base-Base interactions energy: -364.131
where: short stacking energy: -141.697
Base-Backbone interact. energy: 1.827
local terms energy: -149.203285
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -32.860
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -47.420
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: 9
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -506.038427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.038427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.351904 (E_RNA)
where:
Base-Base interactions energy: -365.064
where: short stacking energy: -138.922
Base-Backbone interact. energy: -0.191
local terms energy: -141.096843
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -28.081
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -498.149431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.149431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.321332 (E_RNA)
where:
Base-Base interactions energy: -349.477
where: short stacking energy: -133.500
Base-Backbone interact. energy: -0.020
local terms energy: -149.824327
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -562.180768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.180768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.621772 (E_RNA)
where:
Base-Base interactions energy: -394.657
where: short stacking energy: -150.107
Base-Backbone interact. energy: -0.047
local terms energy: -167.918211
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -50.521
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -550.423153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.423153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.590642 (E_RNA)
where:
Base-Base interactions energy: -399.416
where: short stacking energy: -156.519
Base-Backbone interact. energy: -0.007
local terms energy: -151.168056
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -554.860698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.165833 (E_RNA)
where:
Base-Base interactions energy: -392.648
where: short stacking energy: -151.191
Base-Backbone interact. energy: -0.001
local terms energy: -163.031822
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -48.383
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -537.324016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.778053 (E_RNA)
where:
Base-Base interactions energy: -381.403
where: short stacking energy: -149.718
Base-Backbone interact. energy: -0.007
local terms energy: -156.368092
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -49.449
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: 7
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -529.742464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.742464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.047043 (E_RNA)
where:
Base-Base interactions energy: -382.011
where: short stacking energy: -150.407
Base-Backbone interact. energy: -0.042
local terms energy: -147.994752
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -48.853
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: 3
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -515.166748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.166748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.142290 (E_RNA)
where:
Base-Base interactions energy: -367.617
where: short stacking energy: -143.753
Base-Backbone interact. energy: -0.149
local terms energy: -148.376379
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -33.540
flat angles C4'-P-C4' energy: -27.494
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -48.680
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: 8
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -513.171598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.171598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.669327 (E_RNA)
where:
Base-Base interactions energy: -371.519
where: short stacking energy: -145.832
Base-Backbone interact. energy: -0.002
local terms energy: -142.148370
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -47.166
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: 8, replica: 1
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -496.590574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.590574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.618029 (E_RNA)
where:
Base-Base interactions energy: -369.265
where: short stacking energy: -134.145
Base-Backbone interact. energy: -0.109
local terms energy: -127.243995
where:
bonds (distance) C4'-P energy: -15.349
bonds (distance) P-C4' energy: -23.462
flat angles C4'-P-C4' energy: -26.536
flat angles P-C4'-P energy: -20.254
tors. eta vs tors. theta energy: -41.644
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -507.002640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.002640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.428889 (E_RNA)
where:
Base-Base interactions energy: -371.591
where: short stacking energy: -139.186
Base-Backbone interact. energy: -0.008
local terms energy: -135.830025
where:
bonds (distance) C4'-P energy: -13.008
bonds (distance) P-C4' energy: -22.406
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -44.944
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -490.194789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.194789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.600236 (E_RNA)
where:
Base-Base interactions energy: -361.626
where: short stacking energy: -127.736
Base-Backbone interact. energy: -0.128
local terms energy: -128.847218
where:
bonds (distance) C4'-P energy: -19.035
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -44.198
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: 1, replica: 2
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -566.935641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.935641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.161464 (E_RNA)
where:
Base-Base interactions energy: -400.892
where: short stacking energy: -157.195
Base-Backbone interact. energy: -0.012
local terms energy: -166.375599
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -34.056
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -49.608
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -557.970875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.970875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.624690 (E_RNA)
where:
Base-Base interactions energy: -397.127
where: short stacking energy: -152.587
Base-Backbone interact. energy: -0.002
local terms energy: -162.146499
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -48.036
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -547.474791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.474791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.624242 (E_RNA)
where:
Base-Base interactions energy: -387.339
where: short stacking energy: -153.153
Base-Backbone interact. energy: -0.000
local terms energy: -160.337854
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -531.275006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.275006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.354608 (E_RNA)
where:
Base-Base interactions energy: -383.758
where: short stacking energy: -150.347
Base-Backbone interact. energy: -0.217
local terms energy: -147.379321
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -45.515
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -528.882808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.882808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.412240 (E_RNA)
where:
Base-Base interactions energy: -383.112
where: short stacking energy: -149.666
Base-Backbone interact. energy: -0.001
local terms energy: -146.299016
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -45.999
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -527.775670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.775670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.262877 (E_RNA)
where:
Base-Base interactions energy: -383.494
where: short stacking energy: -147.172
Base-Backbone interact. energy: -0.001
local terms energy: -144.767740
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -44.574
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -512.772016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.772016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.055908 (E_RNA)
where:
Base-Base interactions energy: -373.629
where: short stacking energy: -148.305
Base-Backbone interact. energy: -0.713
local terms energy: -138.714205
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -21.733
flat angles C4'-P-C4' energy: -23.751
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -508.092382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.092382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.274727 (E_RNA)
where:
Base-Base interactions energy: -372.799
where: short stacking energy: -143.309
Base-Backbone interact. energy: -0.199
local terms energy: -135.287014
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -19.797
flat angles C4'-P-C4' energy: -26.552
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -47.087
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -491.486653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.486653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.848035 (E_RNA)
where:
Base-Base interactions energy: -358.952
where: short stacking energy: -134.617
Base-Backbone interact. energy: -0.115
local terms energy: -133.416821
where:
bonds (distance) C4'-P energy: -10.429
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -41.356
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -499.202909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.202909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.646087 (E_RNA)
where:
Base-Base interactions energy: -364.990
where: short stacking energy: -142.906
Base-Backbone interact. energy: -0.015
local terms energy: -134.641133
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -40.100
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -555.062902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.062902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.312891 (E_RNA)
where:
Base-Base interactions energy: -396.075
where: short stacking energy: -159.155
Base-Backbone interact. energy: -0.005
local terms energy: -159.232717
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -553.578916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.578916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.885003 (E_RNA)
where:
Base-Base interactions energy: -396.534
where: short stacking energy: -156.660
Base-Backbone interact. energy: -0.008
local terms energy: -157.763281
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -545.642033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.642033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.183594 (E_RNA)
where:
Base-Base interactions energy: -390.910
where: short stacking energy: -150.853
Base-Backbone interact. energy: -0.001
local terms energy: -155.272958
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -47.761
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: 4, replica: 7
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -532.565626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.565626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.729796 (E_RNA)
where:
Base-Base interactions energy: -390.443
where: short stacking energy: -150.856
Base-Backbone interact. energy: -0.056
local terms energy: -142.230809
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -19.955
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -528.914057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.141838 (E_RNA)
where:
Base-Base interactions energy: -378.480
where: short stacking energy: -149.986
Base-Backbone interact. energy: -0.081
local terms energy: -151.269476
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -32.615
flat angles C4'-P-C4' energy: -26.993
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -510.484255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.484255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.839657 (E_RNA)
where:
Base-Base interactions energy: -382.053
where: short stacking energy: -150.282
Base-Backbone interact. energy: -0.050
local terms energy: -128.736787
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -47.310
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -516.491098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.491098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.656249 (E_RNA)
where:
Base-Base interactions energy: -374.431
where: short stacking energy: -144.655
Base-Backbone interact. energy: -0.037
local terms energy: -142.189116
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -45.848
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -501.654463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.654463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.368721 (E_RNA)
where:
Base-Base interactions energy: -360.980
where: short stacking energy: -136.264
Base-Backbone interact. energy: -0.096
local terms energy: -141.292492
where:
bonds (distance) C4'-P energy: -21.512
bonds (distance) P-C4' energy: -29.865
flat angles C4'-P-C4' energy: -22.965
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -44.230
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -499.021016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.021016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.417952 (E_RNA)
where:
Base-Base interactions energy: -357.581
where: short stacking energy: -137.531
Base-Backbone interact. energy: -0.003
local terms energy: -141.875534
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -18.704
flat angles C4'-P-C4' energy: -26.020
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.397 (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: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -474.978962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.978962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.172053 (E_RNA)
where:
Base-Base interactions energy: -339.032
where: short stacking energy: -132.142
Base-Backbone interact. energy: -0.053
local terms energy: -136.087249
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -16.911
tors. eta vs tors. theta energy: -43.614
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: 1, replica: 2
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -550.906743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.906743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.100725 (E_RNA)
where:
Base-Base interactions energy: -390.136
where: short stacking energy: -151.241
Base-Backbone interact. energy: -0.001
local terms energy: -160.964238
where:
bonds (distance) C4'-P energy: -31.066
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -43.878
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -551.322475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.322475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.420068 (E_RNA)
where:
Base-Base interactions energy: -388.856
where: short stacking energy: -153.791
Base-Backbone interact. energy: -0.001
local terms energy: -162.562985
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -546.236984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.236984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.377887 (E_RNA)
where:
Base-Base interactions energy: -387.968
where: short stacking energy: -150.874
Base-Backbone interact. energy: -0.006
local terms energy: -158.469518
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -27.791
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -536.515711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.515711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.806716 (E_RNA)
where:
Base-Base interactions energy: -387.667
where: short stacking energy: -153.818
Base-Backbone interact. energy: -0.056
local terms energy: -149.083695
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -47.300
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: 7
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -522.723598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.723598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.848310 (E_RNA)
where:
Base-Base interactions energy: -372.698
where: short stacking energy: -143.735
Base-Backbone interact. energy: -0.068
local terms energy: -150.082878
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -41.893
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -517.159874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.159874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.456817 (E_RNA)
where:
Base-Base interactions energy: -369.993
where: short stacking energy: -135.072
Base-Backbone interact. energy: -0.063
local terms energy: -148.729032
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -41.514
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -521.227190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.227190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.712865 (E_RNA)
where:
Base-Base interactions energy: -372.890
where: short stacking energy: -144.280
Base-Backbone interact. energy: -0.055
local terms energy: -148.768319
where:
bonds (distance) C4'-P energy: -23.893
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -27.893
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -492.249873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.249873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.427899 (E_RNA)
where:
Base-Base interactions energy: -361.697
where: short stacking energy: -138.745
Base-Backbone interact. energy: -0.130
local terms energy: -130.601190
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -25.889
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -492.240982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.941313 (E_RNA)
where:
Base-Base interactions energy: -365.838
where: short stacking energy: -143.055
Base-Backbone interact. energy: -0.035
local terms energy: -127.504884
where:
bonds (distance) C4'-P energy: -19.373
bonds (distance) P-C4' energy: -15.069
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -42.898
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -462.094006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.094006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.661659 (E_RNA)
where:
Base-Base interactions energy: -317.022
where: short stacking energy: -110.705
Base-Backbone interact. energy: -0.060
local terms energy: -145.579413
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -43.043
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -552.045195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.045195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.152164 (E_RNA)
where:
Base-Base interactions energy: -393.904
where: short stacking energy: -151.544
Base-Backbone interact. energy: -0.047
local terms energy: -158.201461
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -546.631366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.631366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.698473 (E_RNA)
where:
Base-Base interactions energy: -392.089
where: short stacking energy: -151.885
Base-Backbone interact. energy: -0.020
local terms energy: -154.590292
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -49.272
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: 6
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -538.004157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.004157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.508124 (E_RNA)
where:
Base-Base interactions energy: -383.224
where: short stacking energy: -149.036
Base-Backbone interact. energy: -0.320
local terms energy: -155.345076
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -48.562
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -540.188757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.188757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.527061 (E_RNA)
where:
Base-Base interactions energy: -383.441
where: short stacking energy: -150.443
Base-Backbone interact. energy: -0.020
local terms energy: -157.065735
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -46.656
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: 7
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -540.841887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.841887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.567123 (E_RNA)
where:
Base-Base interactions energy: -389.758
where: short stacking energy: -149.538
Base-Backbone interact. energy: -0.034
local terms energy: -151.775046
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -46.572
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -513.043656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.043656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.939829 (E_RNA)
where:
Base-Base interactions energy: -367.696
where: short stacking energy: -142.421
Base-Backbone interact. energy: -0.010
local terms energy: -146.614303
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -22.832
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -518.364812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.689376 (E_RNA)
where:
Base-Base interactions energy: -372.775
where: short stacking energy: -139.194
Base-Backbone interact. energy: -0.004
local terms energy: -145.910531
where:
bonds (distance) C4'-P energy: -18.927
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -45.958
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -505.940791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.940791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.227651 (E_RNA)
where:
Base-Base interactions energy: -362.075
where: short stacking energy: -138.957
Base-Backbone interact. energy: -0.020
local terms energy: -144.131740
where:
bonds (distance) C4'-P energy: -25.915
bonds (distance) P-C4' energy: -26.248
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -39.661
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: 9, replica: 1
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -477.024973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.024973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.131246 (E_RNA)
where:
Base-Base interactions energy: -337.596
where: short stacking energy: -125.824
Base-Backbone interact. energy: -0.190
local terms energy: -139.344788
where:
bonds (distance) C4'-P energy: -26.283
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: -40.611
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: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -490.465219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.465219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.868068 (E_RNA)
where:
Base-Base interactions energy: -358.419
where: short stacking energy: -137.434
Base-Backbone interact. energy: -0.007
local terms energy: -132.441558
where:
bonds (distance) C4'-P energy: -11.161
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -42.225
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: 2
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -561.284023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.284023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.888159 (E_RNA)
where:
Base-Base interactions energy: -399.969
where: short stacking energy: -153.057
Base-Backbone interact. energy: 0.243
local terms energy: -162.162489
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -48.533
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: 2, replica: 6
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -546.946566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.946566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.254512 (E_RNA)
where:
Base-Base interactions energy: -388.274
where: short stacking energy: -149.731
Base-Backbone interact. energy: -0.187
local terms energy: -159.850001
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -47.107
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -537.724030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.724030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.154276 (E_RNA)
where:
Base-Base interactions energy: -380.957
where: short stacking energy: -143.446
Base-Backbone interact. energy: -0.051
local terms energy: -157.665804
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -31.808
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -44.015
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -531.645728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.645728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.736705 (E_RNA)
where:
Base-Base interactions energy: -389.024
where: short stacking energy: -148.582
Base-Backbone interact. energy: -0.003
local terms energy: -142.709908
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -44.642
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: 5
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -529.269190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.269190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.395138 (E_RNA)
where:
Base-Base interactions energy: -387.751
where: short stacking energy: -153.079
Base-Backbone interact. energy: 1.289
local terms energy: -142.933202
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -47.511
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: 3
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -518.874344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.874344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.357991 (E_RNA)
where:
Base-Base interactions energy: -364.919
where: short stacking energy: -143.336
Base-Backbone interact. energy: -0.001
local terms energy: -154.438121
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -502.559093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.559093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.942511 (E_RNA)
where:
Base-Base interactions energy: -364.598
where: short stacking energy: -138.197
Base-Backbone interact. energy: 0.523
local terms energy: -138.867494
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -505.509977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.509977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.036816 (E_RNA)
where:
Base-Base interactions energy: -364.594
where: short stacking energy: -143.195
Base-Backbone interact. energy: -0.030
local terms energy: -141.412812
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -45.096
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -500.545028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.545028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.083618 (E_RNA)
where:
Base-Base interactions energy: -355.913
where: short stacking energy: -136.991
Base-Backbone interact. energy: -0.042
local terms energy: -145.128764
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -32.229
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -46.403
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: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -492.417270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.417270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.807786 (E_RNA)
where:
Base-Base interactions energy: -348.906
where: short stacking energy: -140.670
Base-Backbone interact. energy: -0.061
local terms energy: -145.602959
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -23.017
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -555.726760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.726760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.910675 (E_RNA)
where:
Base-Base interactions energy: -396.783
where: short stacking energy: -158.147
Base-Backbone interact. energy: -0.003
local terms energy: -159.600837
where:
bonds (distance) C4'-P energy: -20.870
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -26.900
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -550.146469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.146469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.619654 (E_RNA)
where:
Base-Base interactions energy: -387.580
where: short stacking energy: -153.666
Base-Backbone interact. energy: -0.011
local terms energy: -163.028985
where:
bonds (distance) C4'-P energy: -32.319
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -49.039
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: 3, replica: 4
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -548.755761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.755761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.973255 (E_RNA)
where:
Base-Base interactions energy: -392.709
where: short stacking energy: -153.042
Base-Backbone interact. energy: 0.187
local terms energy: -156.451575
where:
bonds (distance) C4'-P energy: -28.041
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -50.000
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -544.629153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.629153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.271828 (E_RNA)
where:
Base-Base interactions energy: -383.646
where: short stacking energy: -147.467
Base-Backbone interact. energy: -0.291
local terms energy: -161.335194
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -35.322
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -26.683
tors. eta vs tors. theta energy: -45.546
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: 5, replica: 5
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -537.596730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.596730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.738125 (E_RNA)
where:
Base-Base interactions energy: -391.189
where: short stacking energy: -150.227
Base-Backbone interact. energy: -0.001
local terms energy: -146.548491
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -522.921989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.921989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.103839 (E_RNA)
where:
Base-Base interactions energy: -380.095
where: short stacking energy: -141.818
Base-Backbone interact. energy: -0.022
local terms energy: -143.987221
where:
bonds (distance) C4'-P energy: -20.840
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -35.845
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -40.796
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -506.309607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.309607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.385859 (E_RNA)
where:
Base-Base interactions energy: -370.232
where: short stacking energy: -138.280
Base-Backbone interact. energy: -0.001
local terms energy: -136.508751
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -46.385
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -498.977855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.977855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.100985 (E_RNA)
where:
Base-Base interactions energy: -373.397
where: short stacking energy: -140.959
Base-Backbone interact. energy: 0.031
local terms energy: -126.520778
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -21.510
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -45.068
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -479.486388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.055404 (E_RNA)
where:
Base-Base interactions energy: -348.084
where: short stacking energy: -126.580
Base-Backbone interact. energy: -0.413
local terms energy: -131.558720
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -24.898
flat angles C4'-P-C4' energy: -24.052
flat angles P-C4'-P energy: -16.539
tors. eta vs tors. theta energy: -37.281
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -487.201981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.201981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.006581 (E_RNA)
where:
Base-Base interactions energy: -352.427
where: short stacking energy: -136.098
Base-Backbone interact. energy: -0.010
local terms energy: -135.568799
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -45.069
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: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -555.292453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.292453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.501863 (E_RNA)
where:
Base-Base interactions energy: -395.098
where: short stacking energy: -156.428
Base-Backbone interact. energy: -0.004
local terms energy: -160.400497
where:
bonds (distance) C4'-P energy: -31.837
bonds (distance) P-C4' energy: -24.091
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -49.108
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -548.338521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.338521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.777115 (E_RNA)
where:
Base-Base interactions energy: -388.362
where: short stacking energy: -149.963
Base-Backbone interact. energy: -0.002
local terms energy: -160.413307
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -27.942
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -551.612353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.612353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.719094 (E_RNA)
where:
Base-Base interactions energy: -398.148
where: short stacking energy: -152.995
Base-Backbone interact. energy: -0.300
local terms energy: -153.270850
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -538.301252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.301252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.643095 (E_RNA)
where:
Base-Base interactions energy: -386.196
where: short stacking energy: -154.268
Base-Backbone interact. energy: -0.001
local terms energy: -152.446658
where:
bonds (distance) C4'-P energy: -23.041
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -49.228
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: 7
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -525.431291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.431291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.902857 (E_RNA)
where:
Base-Base interactions energy: -380.133
where: short stacking energy: -147.755
Base-Backbone interact. energy: -0.154
local terms energy: -145.615350
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -518.001494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.001494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.507180 (E_RNA)
where:
Base-Base interactions energy: -377.585
where: short stacking energy: -144.186
Base-Backbone interact. energy: -0.002
local terms energy: -140.920094
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -46.895
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: 3
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -509.537734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.537734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.833785 (E_RNA)
where:
Base-Base interactions energy: -361.759
where: short stacking energy: -137.622
Base-Backbone interact. energy: -0.244
local terms energy: -148.831199
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -47.209
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: 8, replica: 9
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -506.919858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.919858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.109756 (E_RNA)
where:
Base-Base interactions energy: -364.299
where: short stacking energy: -138.966
Base-Backbone interact. energy: -0.245
local terms energy: -142.860724
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -20.342
flat angles C4'-P-C4' energy: -27.036
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -46.854
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -491.818015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.818015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.405940 (E_RNA)
where:
Base-Base interactions energy: -351.120
where: short stacking energy: -135.205
Base-Backbone interact. energy: 2.141
local terms energy: -144.427676
where:
bonds (distance) C4'-P energy: -23.228
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -28.035
flat angles P-C4'-P energy: -17.799
tors. eta vs tors. theta energy: -45.667
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: 10, replica: 1
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -478.504668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.743909 (E_RNA)
where:
Base-Base interactions energy: -363.279
where: short stacking energy: -140.677
Base-Backbone interact. energy: -0.649
local terms energy: -114.816892
where:
bonds (distance) C4'-P energy: -21.588
bonds (distance) P-C4' energy: -7.288
flat angles C4'-P-C4' energy: -25.504
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -41.093
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: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -560.321464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.321464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.050444 (E_RNA)
where:
Base-Base interactions energy: -396.746
where: short stacking energy: -159.207
Base-Backbone interact. energy: -0.002
local terms energy: -164.302145
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -50.871
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -555.000583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.000583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.148006 (E_RNA)
where:
Base-Base interactions energy: -395.263
where: short stacking energy: -156.046
Base-Backbone interact. energy: -0.002
local terms energy: -160.592556
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -25.040
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -49.695
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -545.787318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.787318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.067380 (E_RNA)
where:
Base-Base interactions energy: -388.684
where: short stacking energy: -151.078
Base-Backbone interact. energy: -0.001
local terms energy: -157.382719
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -47.611
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: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -542.720095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.720095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.939033 (E_RNA)
where:
Base-Base interactions energy: -391.246
where: short stacking energy: -153.045
Base-Backbone interact. energy: -0.122
local terms energy: -152.071249
where:
bonds (distance) C4'-P energy: -31.269
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -534.067183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.067183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.213226 (E_RNA)
where:
Base-Base interactions energy: -382.062
where: short stacking energy: -150.952
Base-Backbone interact. energy: -0.042
local terms energy: -152.109449
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -25.049
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -47.911
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -521.956162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.956162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.082820 (E_RNA)
where:
Base-Base interactions energy: -368.567
where: short stacking energy: -139.266
Base-Backbone interact. energy: -0.065
local terms energy: -153.567935
where:
bonds (distance) C4'-P energy: -32.196
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -44.516
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -519.912074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.912074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.385525 (E_RNA)
where:
Base-Base interactions energy: -375.329
where: short stacking energy: -146.322
Base-Backbone interact. energy: -0.018
local terms energy: -145.038111
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -44.041
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -493.706732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.706732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.349794 (E_RNA)
where:
Base-Base interactions energy: -365.621
where: short stacking energy: -136.768
Base-Backbone interact. energy: -0.214
local terms energy: -128.514467
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -20.657
flat angles C4'-P-C4' energy: -23.779
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -41.807
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: 9, replica: 10
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -503.873249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.873249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.396552 (E_RNA)
where:
Base-Base interactions energy: -365.323
where: short stacking energy: -139.515
Base-Backbone interact. energy: -0.444
local terms energy: -138.629028
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -41.749
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: 10, replica: 1
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -486.553149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.553149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.344412 (E_RNA)
where:
Base-Base interactions energy: -353.152
where: short stacking energy: -132.015
Base-Backbone interact. energy: 0.324
local terms energy: -134.516919
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -44.846
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: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -556.082919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.082919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.333517 (E_RNA)
where:
Base-Base interactions energy: -395.208
where: short stacking energy: -156.321
Base-Backbone interact. energy: -0.011
local terms energy: -161.114717
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -33.524
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -46.073
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: -554.423661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.423661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.867418 (E_RNA)
where:
Base-Base interactions energy: -388.118
where: short stacking energy: -153.694
Base-Backbone interact. energy: -0.301
local terms energy: -166.448554
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -49.181
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: 3, replica: 6
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -555.147353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.147353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.426496 (E_RNA)
where:
Base-Base interactions energy: -390.583
where: short stacking energy: -152.809
Base-Backbone interact. energy: -0.001
local terms energy: -165.301858
where:
bonds (distance) C4'-P energy: -29.494
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -26.916
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -551.411631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.735039 (E_RNA)
where:
Base-Base interactions energy: -390.341
where: short stacking energy: -156.897
Base-Backbone interact. energy: -0.002
local terms energy: -161.391968
where:
bonds (distance) C4'-P energy: -31.414
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -51.413
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: 235
Temperature: 1.100000
Total energy: -526.289470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.289470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.557240 (E_RNA)
where:
Base-Base interactions energy: -374.117
where: short stacking energy: -145.649
Base-Backbone interact. energy: -0.020
local terms energy: -152.420413
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -44.177
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: 7
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -522.067659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.067659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.255970 (E_RNA)
where:
Base-Base interactions energy: -370.100
where: short stacking energy: -140.170
Base-Backbone interact. energy: -0.002
local terms energy: -152.153445
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -497.771610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.771610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.183827 (E_RNA)
where:
Base-Base interactions energy: -376.527
where: short stacking energy: -145.686
Base-Backbone interact. energy: -0.047
local terms energy: -121.610700
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -22.608
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -42.936
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: 10
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -507.211145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.211145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.294952 (E_RNA)
where:
Base-Base interactions energy: -364.641
where: short stacking energy: -148.243
Base-Backbone interact. energy: -0.359
local terms energy: -143.294354
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -23.218
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -43.688
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: 9
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -488.350264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.350264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.675676 (E_RNA)
where:
Base-Base interactions energy: -360.742
where: short stacking energy: -142.631
Base-Backbone interact. energy: -0.043
local terms energy: -127.890536
where:
bonds (distance) C4'-P energy: -21.307
bonds (distance) P-C4' energy: -16.485
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -43.872
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -495.656298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.656298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.112361 (E_RNA)
where:
Base-Base interactions energy: -366.842
where: short stacking energy: -142.834
Base-Backbone interact. energy: -0.076
local terms energy: -129.194860
where:
bonds (distance) C4'-P energy: -14.874
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -20.883
tors. eta vs tors. theta energy: -42.779
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -555.493093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.493093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.687445 (E_RNA)
where:
Base-Base interactions energy: -399.693
where: short stacking energy: -158.686
Base-Backbone interact. energy: -0.051
local terms energy: -155.943083
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -49.224
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -555.162757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.162757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.400295 (E_RNA)
where:
Base-Base interactions energy: -388.944
where: short stacking energy: -155.669
Base-Backbone interact. energy: -0.239
local terms energy: -166.346038
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -26.293
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 0.238 (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: 4
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -545.752631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.152049 (E_RNA)
where:
Base-Base interactions energy: -384.549
where: short stacking energy: -143.281
Base-Backbone interact. energy: 0.281
local terms energy: -161.884031
where:
bonds (distance) C4'-P energy: -32.130
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -542.756869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.756869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.166616 (E_RNA)
where:
Base-Base interactions energy: -389.725
where: short stacking energy: -154.511
Base-Backbone interact. energy: -0.002
local terms energy: -154.363736
where:
bonds (distance) C4'-P energy: -20.554
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -535.614439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.614439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.750258 (E_RNA)
where:
Base-Base interactions energy: -380.898
where: short stacking energy: -149.759
Base-Backbone interact. energy: -0.003
local terms energy: -154.848829
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -49.921
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -534.498078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.392353 (E_RNA)
where:
Base-Base interactions energy: -382.769
where: short stacking energy: -146.220
Base-Backbone interact. energy: -0.001
local terms energy: -152.622005
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -48.253
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: 236
Temperature: 1.200000
Total energy: -516.634568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.634568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.693329 (E_RNA)
where:
Base-Base interactions energy: -364.644
where: short stacking energy: -134.463
Base-Backbone interact. energy: -0.003
local terms energy: -152.045667
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -42.176
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: 8, replica: 10
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -511.076308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.076308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.366457 (E_RNA)
where:
Base-Base interactions energy: -372.714
where: short stacking energy: -142.250
Base-Backbone interact. energy: -0.009
local terms energy: -138.643921
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -16.150
tors. eta vs tors. theta energy: -43.817
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: 1
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -495.655390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.655390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.969809 (E_RNA)
where:
Base-Base interactions energy: -362.654
where: short stacking energy: -142.129
Base-Backbone interact. energy: 1.064
local terms energy: -134.379943
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -15.878
flat angles C4'-P-C4' energy: -27.972
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -40.696
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -493.519226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.519226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.976604 (E_RNA)
where:
Base-Base interactions energy: -357.810
where: short stacking energy: -132.763
Base-Backbone interact. energy: -0.001
local terms energy: -136.332328
where:
bonds (distance) C4'-P energy: -12.448
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -562.832381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.832381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.909844 (E_RNA)
where:
Base-Base interactions energy: -398.775
where: short stacking energy: -154.100
Base-Backbone interact. energy: -0.001
local terms energy: -164.132991
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -49.411
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: 237
Temperature: 0.950000
Total energy: -551.299044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.299044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.366867 (E_RNA)
where:
Base-Base interactions energy: -386.690
where: short stacking energy: -152.070
Base-Backbone interact. energy: -0.219
local terms energy: -164.458100
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -49.791
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: 237
Temperature: 1.000000
Total energy: -548.387217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.387217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.835759 (E_RNA)
where:
Base-Base interactions energy: -393.839
where: short stacking energy: -154.170
Base-Backbone interact. energy: -0.001
local terms energy: -154.996041
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -541.574975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.574975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.755655 (E_RNA)
where:
Base-Base interactions energy: -389.090
where: short stacking energy: -155.268
Base-Backbone interact. energy: -0.320
local terms energy: -152.345431
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -47.998
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: 6
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -531.929503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.929503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.491989 (E_RNA)
where:
Base-Base interactions energy: -379.982
where: short stacking energy: -147.765
Base-Backbone interact. energy: 1.253
local terms energy: -153.762567
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -48.116
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: 8
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -519.496040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.496040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.723926 (E_RNA)
where:
Base-Base interactions energy: -381.658
where: short stacking energy: -149.716
Base-Backbone interact. energy: -0.005
local terms energy: -139.060398
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -19.444
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -19.466
tors. eta vs tors. theta energy: -47.396
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: 7, replica: 3
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -509.152442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.152442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.354638 (E_RNA)
where:
Base-Base interactions energy: -361.740
where: short stacking energy: -133.368
Base-Backbone interact. energy: -0.010
local terms energy: -147.604809
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -42.363
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -493.917239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.917239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.112681 (E_RNA)
where:
Base-Base interactions energy: -369.217
where: short stacking energy: -144.918
Base-Backbone interact. energy: -0.246
local terms energy: -124.648996
where:
bonds (distance) C4'-P energy: -10.576
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -23.362
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -44.044
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -494.371388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.371388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.579295 (E_RNA)
where:
Base-Base interactions energy: -352.894
where: short stacking energy: -136.861
Base-Backbone interact. energy: -0.044
local terms energy: -141.641344
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -28.260
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -45.361
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: 9
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -483.085204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.085204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.588876 (E_RNA)
where:
Base-Base interactions energy: -343.754
where: short stacking energy: -136.593
Base-Backbone interact. energy: -0.005
local terms energy: -142.108265
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -44.398
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -562.617165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.617165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.747524 (E_RNA)
where:
Base-Base interactions energy: -400.378
where: short stacking energy: -155.458
Base-Backbone interact. energy: -0.000
local terms energy: -162.369167
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -48.199
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -555.179178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.179178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.355716 (E_RNA)
where:
Base-Base interactions energy: -391.061
where: short stacking energy: -153.963
Base-Backbone interact. energy: -0.001
local terms energy: -164.293778
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -46.323
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: 7
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -548.609322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.609322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.012904 (E_RNA)
where:
Base-Base interactions energy: -389.099
where: short stacking energy: -157.609
Base-Backbone interact. energy: -0.004
local terms energy: -159.909317
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -49.560
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: 5
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -531.904989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.904989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.257336 (E_RNA)
where:
Base-Base interactions energy: -383.048
where: short stacking energy: -151.860
Base-Backbone interact. energy: -0.083
local terms energy: -149.126815
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -19.539
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -531.354252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.354252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.436870 (E_RNA)
where:
Base-Base interactions energy: -386.693
where: short stacking energy: -149.879
Base-Backbone interact. energy: -0.004
local terms energy: -145.738988
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -26.469
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -47.995
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: 6, replica: 6
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -523.723964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.723964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.065923 (E_RNA)
where:
Base-Base interactions energy: -378.083
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.001
local terms energy: -147.131606
where:
bonds (distance) C4'-P energy: -22.729
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -505.811654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.811654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.906231 (E_RNA)
where:
Base-Base interactions energy: -363.541
where: short stacking energy: -144.982
Base-Backbone interact. energy: 0.246
local terms energy: -144.959532
where:
bonds (distance) C4'-P energy: -23.317
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -45.794
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -490.457599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.457599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.700703 (E_RNA)
where:
Base-Base interactions energy: -353.251
where: short stacking energy: -129.189
Base-Backbone interact. energy: 2.055
local terms energy: -140.604202
where:
bonds (distance) C4'-P energy: -23.554
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -39.460
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -492.669906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.669906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.901438 (E_RNA)
where:
Base-Base interactions energy: -366.834
where: short stacking energy: -142.436
Base-Backbone interact. energy: 4.757
local terms energy: -130.824505
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -24.284
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -15.647
tors. eta vs tors. theta energy: -45.627
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -487.364913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.364913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.626387 (E_RNA)
where:
Base-Base interactions energy: -362.356
where: short stacking energy: -143.109
Base-Backbone interact. energy: -0.009
local terms energy: -126.261842
where:
bonds (distance) C4'-P energy: -17.813
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -21.706
tors. eta vs tors. theta energy: -45.148
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: 1, replica: 2
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -560.550810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.550810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.672401 (E_RNA)
where:
Base-Base interactions energy: -398.098
where: short stacking energy: -153.820
Base-Backbone interact. energy: -0.281
local terms energy: -162.293418
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -35.263
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -45.908
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: 7
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -551.768124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.768124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.910356 (E_RNA)
where:
Base-Base interactions energy: -388.022
where: short stacking energy: -149.152
Base-Backbone interact. energy: -0.003
local terms energy: -163.885180
where:
bonds (distance) C4'-P energy: -27.976
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -45.940
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -551.623517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.623517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.002559 (E_RNA)
where:
Base-Base interactions energy: -395.716
where: short stacking energy: -150.478
Base-Backbone interact. energy: -0.009
local terms energy: -156.277198
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -32.846
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -519.532997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.532997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.102003 (E_RNA)
where:
Base-Base interactions energy: -373.875
where: short stacking energy: -144.483
Base-Backbone interact. energy: -0.083
local terms energy: -146.144129
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -40.386
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: 5
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -517.414871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.414871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.869533 (E_RNA)
where:
Base-Base interactions energy: -373.959
where: short stacking energy: -142.691
Base-Backbone interact. energy: -0.654
local terms energy: -143.256603
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -21.739
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -43.949
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -509.835850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.835850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.561373 (E_RNA)
where:
Base-Base interactions energy: -365.413
where: short stacking energy: -140.516
Base-Backbone interact. energy: -0.181
local terms energy: -145.244458
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -42.096
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -500.833908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.833908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.446239 (E_RNA)
where:
Base-Base interactions energy: -370.269
where: short stacking energy: -135.086
Base-Backbone interact. energy: -0.007
local terms energy: -131.169287
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -22.547
flat angles P-C4'-P energy: -14.242
tors. eta vs tors. theta energy: -44.375
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: 8, replica: 1
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -497.828414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.828414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.130185 (E_RNA)
where:
Base-Base interactions energy: -355.079
where: short stacking energy: -127.161
Base-Backbone interact. energy: -0.117
local terms energy: -142.933625
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -42.485
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -478.125225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.125225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.443244 (E_RNA)
where:
Base-Base interactions energy: -348.931
where: short stacking energy: -120.542
Base-Backbone interact. energy: -0.123
local terms energy: -129.388446
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -40.871
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -494.024500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.024500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.101791 (E_RNA)
where:
Base-Base interactions energy: -357.092
where: short stacking energy: -129.889
Base-Backbone interact. energy: -0.302
local terms energy: -136.707465
where:
bonds (distance) C4'-P energy: -15.695
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -39.832
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: 1, replica: 7
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -574.483201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.483201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.513965 (E_RNA)
where:
Base-Base interactions energy: -404.698
where: short stacking energy: -158.088
Base-Backbone interact. energy: 0.591
local terms energy: -170.406520
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -34.384
flat angles C4'-P-C4' energy: -35.635
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -51.419
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -552.451725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.451725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.669504 (E_RNA)
where:
Base-Base interactions energy: -400.052
where: short stacking energy: -152.684
Base-Backbone interact. energy: -0.136
local terms energy: -152.481078
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -25.171
tors. eta vs tors. theta energy: -46.488
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: 240
Temperature: 1.000000
Total energy: -543.511817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.511817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.561406 (E_RNA)
where:
Base-Base interactions energy: -386.818
where: short stacking energy: -149.566
Base-Backbone interact. energy: -0.446
local terms energy: -156.297502
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -46.044
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -537.567151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.567151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.963997 (E_RNA)
where:
Base-Base interactions energy: -384.206
where: short stacking energy: -146.119
Base-Backbone interact. energy: -0.047
local terms energy: -153.710973
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -29.394
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -46.081
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: 6
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -526.000528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.000528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.200551 (E_RNA)
where:
Base-Base interactions energy: -375.024
where: short stacking energy: -147.601
Base-Backbone interact. energy: -0.017
local terms energy: -151.840663
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -30.053
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -45.967
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -505.544009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.544009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.099232 (E_RNA)
where:
Base-Base interactions energy: -362.675
where: short stacking energy: -133.738
Base-Backbone interact. energy: -0.104
local terms energy: -143.320309
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -27.578
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -43.009
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: 7, replica: 1
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -509.455705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.455705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.830232 (E_RNA)
where:
Base-Base interactions energy: -363.624
where: short stacking energy: -139.555
Base-Backbone interact. energy: -0.015
local terms energy: -147.191406
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -508.848815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.848815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.018182 (E_RNA)
where:
Base-Base interactions energy: -365.974
where: short stacking energy: -133.476
Base-Backbone interact. energy: -0.519
local terms energy: -142.525160
where:
bonds (distance) C4'-P energy: -21.547
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -28.173
flat angles P-C4'-P energy: -15.135
tors. eta vs tors. theta energy: -44.254
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -489.994127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.451373 (E_RNA)
where:
Base-Base interactions energy: -357.554
where: short stacking energy: -126.910
Base-Backbone interact. energy: -0.320
local terms energy: -134.837907
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -41.300
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -502.104479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.104479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.565692 (E_RNA)
where:
Base-Base interactions energy: -357.822
where: short stacking energy: -141.763
Base-Backbone interact. energy: -0.001
local terms energy: -144.796157
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -45.154
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -574.286663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.286663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.378996 (E_RNA)
where:
Base-Base interactions energy: -412.417
where: short stacking energy: -160.636
Base-Backbone interact. energy: -0.022
local terms energy: -161.940278
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -51.754
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: 241
Temperature: 0.950000
Total energy: -552.441581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.441581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.703949 (E_RNA)
where:
Base-Base interactions energy: -391.857
where: short stacking energy: -153.856
Base-Backbone interact. energy: -0.218
local terms energy: -160.628918
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -32.833
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -48.015
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: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -557.360141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.360141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.712017 (E_RNA)
where:
Base-Base interactions energy: -396.476
where: short stacking energy: -155.795
Base-Backbone interact. energy: -0.001
local terms energy: -161.235229
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -528.718782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.718782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.137901 (E_RNA)
where:
Base-Base interactions energy: -375.555
where: short stacking energy: -145.955
Base-Backbone interact. energy: -0.020
local terms energy: -153.562194
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -44.064
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -534.868784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.868784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.217875 (E_RNA)
where:
Base-Base interactions energy: -382.671
where: short stacking energy: -152.343
Base-Backbone interact. energy: -0.005
local terms energy: -152.542083
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -47.548
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -521.302187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.302187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.896512 (E_RNA)
where:
Base-Base interactions energy: -375.281
where: short stacking energy: -145.949
Base-Backbone interact. energy: -0.054
local terms energy: -147.561944
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -506.713574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.713574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.979413 (E_RNA)
where:
Base-Base interactions energy: -368.506
where: short stacking energy: -142.334
Base-Backbone interact. energy: -0.003
local terms energy: -138.470413
where:
bonds (distance) C4'-P energy: -19.407
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -40.743
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: 8, replica: 3
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -512.621614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.621614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.120439 (E_RNA)
where:
Base-Base interactions energy: -363.538
where: short stacking energy: -144.179
Base-Backbone interact. energy: 0.317
local terms energy: -149.898915
where:
bonds (distance) C4'-P energy: -31.041
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -42.554
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: 241
Temperature: 1.300000
Total energy: -491.510145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.510145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.031283 (E_RNA)
where:
Base-Base interactions energy: -358.061
where: short stacking energy: -135.430
Base-Backbone interact. energy: -0.300
local terms energy: -133.671022
where:
bonds (distance) C4'-P energy: -16.220
bonds (distance) P-C4' energy: -25.356
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -41.583
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -471.186671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.186671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.621795 (E_RNA)
where:
Base-Base interactions energy: -339.963
where: short stacking energy: -136.296
Base-Backbone interact. energy: -0.207
local terms energy: -132.451822
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -43.539
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: 1, replica: 7
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -553.824975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.824975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.144765 (E_RNA)
where:
Base-Base interactions energy: -389.880
where: short stacking energy: -151.247
Base-Backbone interact. energy: -0.005
local terms energy: -164.259901
where:
bonds (distance) C4'-P energy: -30.193
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -48.994
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: 2, replica: 2
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -549.930664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.930664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.180355 (E_RNA)
where:
Base-Base interactions energy: -396.776
where: short stacking energy: -155.469
Base-Backbone interact. energy: -0.005
local terms energy: -153.398717
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -20.528
tors. eta vs tors. theta energy: -47.791
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -535.006751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.103753 (E_RNA)
where:
Base-Base interactions energy: -382.848
where: short stacking energy: -148.115
Base-Backbone interact. energy: -0.004
local terms energy: -152.252206
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -47.104
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: 6
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -537.474850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.474850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.523717 (E_RNA)
where:
Base-Base interactions energy: -376.001
where: short stacking energy: -146.766
Base-Backbone interact. energy: -0.459
local terms energy: -161.064534
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -47.056
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -524.344618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.344618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.589116 (E_RNA)
where:
Base-Base interactions energy: -381.842
where: short stacking energy: -142.886
Base-Backbone interact. energy: -0.015
local terms energy: -142.731912
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -46.539
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: 5
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -528.885914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.885914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.138141 (E_RNA)
where:
Base-Base interactions energy: -381.695
where: short stacking energy: -151.650
Base-Backbone interact. energy: -0.027
local terms energy: -148.068641
where:
bonds (distance) C4'-P energy: -23.012
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -26.271
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -515.848878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.117547 (E_RNA)
where:
Base-Base interactions energy: -373.595
where: short stacking energy: -143.373
Base-Backbone interact. energy: -0.270
local terms energy: -142.252978
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -23.941
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -44.215
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: 3
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -501.641204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.641204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.003055 (E_RNA)
where:
Base-Base interactions energy: -362.000
where: short stacking energy: -138.089
Base-Backbone interact. energy: -0.157
local terms energy: -140.048615
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -21.504
tors. eta vs tors. theta energy: -41.457
Dist. restrs. and SS energy: 0.362 (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: 10
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -501.551012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.551012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.730349 (E_RNA)
where:
Base-Base interactions energy: -370.317
where: short stacking energy: -139.700
Base-Backbone interact. energy: -0.351
local terms energy: -131.062276
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -43.132
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -479.519545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.519545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.765549 (E_RNA)
where:
Base-Base interactions energy: -359.144
where: short stacking energy: -136.299
Base-Backbone interact. energy: -0.141
local terms energy: -122.528183
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -24.341
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -41.698
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -566.702021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.702021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.875804 (E_RNA)
where:
Base-Base interactions energy: -402.293
where: short stacking energy: -158.143
Base-Backbone interact. energy: -0.594
local terms energy: -163.988303
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -49.738
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: 243
Temperature: 0.950000
Total energy: -549.101565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.101565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.289453 (E_RNA)
where:
Base-Base interactions energy: -391.930
where: short stacking energy: -147.796
Base-Backbone interact. energy: -0.153
local terms energy: -157.206745
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -548.840761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.840761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.204067 (E_RNA)
where:
Base-Base interactions energy: -391.982
where: short stacking energy: -149.516
Base-Backbone interact. energy: -0.005
local terms energy: -157.217326
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -533.172564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.172564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.314248 (E_RNA)
where:
Base-Base interactions energy: -380.733
where: short stacking energy: -146.216
Base-Backbone interact. energy: -0.017
local terms energy: -152.564027
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -44.369
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -524.579032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.579032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.764877 (E_RNA)
where:
Base-Base interactions energy: -375.105
where: short stacking energy: -135.413
Base-Backbone interact. energy: -0.006
local terms energy: -149.653223
where:
bonds (distance) C4'-P energy: -29.544
bonds (distance) P-C4' energy: -22.944
flat angles C4'-P-C4' energy: -24.037
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -46.519
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -517.383036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.383036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.564109 (E_RNA)
where:
Base-Base interactions energy: -371.438
where: short stacking energy: -138.584
Base-Backbone interact. energy: -0.182
local terms energy: -146.330626
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -46.264
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -512.140148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.140148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.380759 (E_RNA)
where:
Base-Base interactions energy: -357.213
where: short stacking energy: -134.607
Base-Backbone interact. energy: -0.004
local terms energy: -155.162918
where:
bonds (distance) C4'-P energy: -29.810
bonds (distance) P-C4' energy: -27.766
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -41.226
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -504.698777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.698777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.007215 (E_RNA)
where:
Base-Base interactions energy: -369.762
where: short stacking energy: -147.775
Base-Backbone interact. energy: -0.024
local terms energy: -135.221510
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -20.288
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -46.555
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -498.893991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.452383 (E_RNA)
where:
Base-Base interactions energy: -368.513
where: short stacking energy: -140.197
Base-Backbone interact. energy: -0.025
local terms energy: -130.914669
where:
bonds (distance) C4'-P energy: -21.626
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -45.200
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -486.052284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.052284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.344458 (E_RNA)
where:
Base-Base interactions energy: -350.797
where: short stacking energy: -134.062
Base-Backbone interact. energy: -0.046
local terms energy: -136.519450
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -40.610
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -557.731949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.731949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.418610 (E_RNA)
where:
Base-Base interactions energy: -391.088
where: short stacking energy: -147.455
Base-Backbone interact. energy: -0.009
local terms energy: -167.321448
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -48.790
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -544.638943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.638943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.797905 (E_RNA)
where:
Base-Base interactions energy: -390.842
where: short stacking energy: -153.296
Base-Backbone interact. energy: -0.017
local terms energy: -153.939292
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -25.437
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -547.648856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.648856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.742542 (E_RNA)
where:
Base-Base interactions energy: -388.008
where: short stacking energy: -152.902
Base-Backbone interact. energy: -0.012
local terms energy: -159.723300
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -31.658
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -552.757554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.757554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.067409 (E_RNA)
where:
Base-Base interactions energy: -389.222
where: short stacking energy: -149.394
Base-Backbone interact. energy: -0.006
local terms energy: -163.839216
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -30.395
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -45.986
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: 8
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -529.976200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.976200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.280754 (E_RNA)
where:
Base-Base interactions energy: -377.301
where: short stacking energy: -144.810
Base-Backbone interact. energy: -0.063
local terms energy: -152.916939
where:
bonds (distance) C4'-P energy: -22.779
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -46.764
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: 5
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -522.460121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.460121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.845335 (E_RNA)
where:
Base-Base interactions energy: -377.927
where: short stacking energy: -144.011
Base-Backbone interact. energy: -0.005
local terms energy: -144.913350
where:
bonds (distance) C4'-P energy: -27.792
bonds (distance) P-C4' energy: -20.786
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -46.201
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: 7, replica: 10
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -511.755543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.755543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.928625 (E_RNA)
where:
Base-Base interactions energy: -371.388
where: short stacking energy: -142.614
Base-Backbone interact. energy: -0.011
local terms energy: -140.529440
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -24.748
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -43.276
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: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -503.499111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.499111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.808392 (E_RNA)
where:
Base-Base interactions energy: -354.064
where: short stacking energy: -129.662
Base-Backbone interact. energy: 0.656
local terms energy: -150.399907
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -498.306965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.306965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.793186 (E_RNA)
where:
Base-Base interactions energy: -371.329
where: short stacking energy: -139.178
Base-Backbone interact. energy: -0.003
local terms energy: -127.461181
where:
bonds (distance) C4'-P energy: -18.604
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -40.564
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: 9
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -490.668270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.668270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.195208 (E_RNA)
where:
Base-Base interactions energy: -368.264
where: short stacking energy: -140.768
Base-Backbone interact. energy: -0.015
local terms energy: -123.917066
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -17.320
flat angles C4'-P-C4' energy: -24.110
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -44.312
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: 1, replica: 7
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -569.297516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.297516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.530003 (E_RNA)
where:
Base-Base interactions energy: -401.063
where: short stacking energy: -159.402
Base-Backbone interact. energy: -0.001
local terms energy: -168.466200
where:
bonds (distance) C4'-P energy: -33.504
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -35.187
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -48.887
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -549.186623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.186623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.234870 (E_RNA)
where:
Base-Base interactions energy: -396.463
where: short stacking energy: -156.277
Base-Backbone interact. energy: -0.009
local terms energy: -152.763300
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -47.790
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: 245
Temperature: 1.000000
Total energy: -541.880287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.880287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.144790 (E_RNA)
where:
Base-Base interactions energy: -386.922
where: short stacking energy: -151.999
Base-Backbone interact. energy: -0.017
local terms energy: -155.205867
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -27.068
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -46.287
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: 245
Temperature: 1.050000
Total energy: -533.466614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.466614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.191638 (E_RNA)
where:
Base-Base interactions energy: -378.429
where: short stacking energy: -147.675
Base-Backbone interact. energy: -0.609
local terms energy: -155.153630
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -47.934
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: 5, replica: 6
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -527.865045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.865045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.007734 (E_RNA)
where:
Base-Base interactions energy: -379.863
where: short stacking energy: -143.555
Base-Backbone interact. energy: -0.001
local terms energy: -149.508268
where:
bonds (distance) C4'-P energy: -26.091
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -45.202
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -527.119902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.119902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.300920 (E_RNA)
where:
Base-Base interactions energy: -374.804
where: short stacking energy: -138.339
Base-Backbone interact. energy: -0.397
local terms energy: -152.100257
where:
bonds (distance) C4'-P energy: -22.304
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -31.632
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -512.359509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.359509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.317801 (E_RNA)
where:
Base-Base interactions energy: -366.622
where: short stacking energy: -138.662
Base-Backbone interact. energy: -0.002
local terms energy: -147.949249
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -509.129435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.129435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.795366 (E_RNA)
where:
Base-Base interactions energy: -372.045
where: short stacking energy: -139.325
Base-Backbone interact. energy: -0.008
local terms energy: -138.742867
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -502.699510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.260704 (E_RNA)
where:
Base-Base interactions energy: -348.629
where: short stacking energy: -132.081
Base-Backbone interact. energy: -0.018
local terms energy: -154.613336
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -35.182
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -43.884
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: 9
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -484.630206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.630206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.737597 (E_RNA)
where:
Base-Base interactions energy: -363.465
where: short stacking energy: -140.391
Base-Backbone interact. energy: 0.305
local terms energy: -121.576917
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -14.214
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -42.329
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: 1, replica: 7
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -555.060875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.060875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.339130 (E_RNA)
where:
Base-Base interactions energy: -397.797
where: short stacking energy: -160.469
Base-Backbone interact. energy: -0.005
local terms energy: -157.537535
where:
bonds (distance) C4'-P energy: -28.572
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -49.647
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: 4
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -545.880294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.042543 (E_RNA)
where:
Base-Base interactions energy: -383.455
where: short stacking energy: -147.897
Base-Backbone interact. energy: -0.000
local terms energy: -162.587469
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -50.745
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: 2
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -538.911947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.911947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.108348 (E_RNA)
where:
Base-Base interactions energy: -382.615
where: short stacking energy: -151.493
Base-Backbone interact. energy: -0.411
local terms energy: -156.082551
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -49.942
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: 246
Temperature: 1.050000
Total energy: -526.095864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.095864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.470768 (E_RNA)
where:
Base-Base interactions energy: -377.282
where: short stacking energy: -148.460
Base-Backbone interact. energy: -0.003
local terms energy: -149.185751
where:
bonds (distance) C4'-P energy: -24.788
bonds (distance) P-C4' energy: -23.031
flat angles C4'-P-C4' energy: -31.089
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -45.017
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -535.712217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.712217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.512739 (E_RNA)
where:
Base-Base interactions energy: -377.413
where: short stacking energy: -148.039
Base-Backbone interact. energy: -0.001
local terms energy: -159.768639
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -49.730
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -523.894680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.894680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.364043 (E_RNA)
where:
Base-Base interactions energy: -375.133
where: short stacking energy: -140.388
Base-Backbone interact. energy: 0.693
local terms energy: -150.305728
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -44.454
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -502.606250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.606250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.790612 (E_RNA)
where:
Base-Base interactions energy: -374.474
where: short stacking energy: -139.161
Base-Backbone interact. energy: 0.818
local terms energy: -129.134600
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -27.848
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -40.315
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: 10
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -518.207713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.207713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.409048 (E_RNA)
where:
Base-Base interactions energy: -366.340
where: short stacking energy: -138.909
Base-Backbone interact. energy: -0.134
local terms energy: -152.935232
where:
bonds (distance) C4'-P energy: -17.863
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -487.405130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.405130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.641789 (E_RNA)
where:
Base-Base interactions energy: -343.789
where: short stacking energy: -128.069
Base-Backbone interact. energy: -0.125
local terms energy: -143.727213
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -25.693
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -42.960
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -482.164639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.164639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.101404 (E_RNA)
where:
Base-Base interactions energy: -355.452
where: short stacking energy: -135.482
Base-Backbone interact. energy: -0.015
local terms energy: -127.635042
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -38.950
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: 1, replica: 7
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -539.616707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.616707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.845470 (E_RNA)
where:
Base-Base interactions energy: -385.687
where: short stacking energy: -151.024
Base-Backbone interact. energy: -0.066
local terms energy: -154.092782
where:
bonds (distance) C4'-P energy: -31.449
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -40.698
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -553.509291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.509291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.822101 (E_RNA)
where:
Base-Base interactions energy: -394.466
where: short stacking energy: -161.867
Base-Backbone interact. energy: -0.006
local terms energy: -159.349601
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -26.480
flat angles C4'-P-C4' energy: -34.739
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -538.768836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.768836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.403702 (E_RNA)
where:
Base-Base interactions energy: -379.312
where: short stacking energy: -152.554
Base-Backbone interact. energy: -0.211
local terms energy: -159.880552
where:
bonds (distance) C4'-P energy: -31.695
bonds (distance) P-C4' energy: -28.719
flat angles C4'-P-C4' energy: -32.947
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -46.104
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -526.645355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.645355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.111079 (E_RNA)
where:
Base-Base interactions energy: -375.163
where: short stacking energy: -146.345
Base-Backbone interact. energy: -0.053
local terms energy: -151.895115
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -25.394
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -518.783825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.783825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.130088 (E_RNA)
where:
Base-Base interactions energy: -377.468
where: short stacking energy: -143.015
Base-Backbone interact. energy: -0.248
local terms energy: -141.413645
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -42.710
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -523.175127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.175127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.234362 (E_RNA)
where:
Base-Base interactions energy: -376.508
where: short stacking energy: -144.101
Base-Backbone interact. energy: -0.187
local terms energy: -147.539833
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -42.818
Dist. restrs. and SS energy: 1.059 (S_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: 247
Temperature: 1.200000
Total energy: -516.266835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.266835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.905730 (E_RNA)
where:
Base-Base interactions energy: -364.061
where: short stacking energy: -143.404
Base-Backbone interact. energy: -0.061
local terms energy: -152.783454
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -26.067
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -44.731
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -497.708347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.708347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.842749 (E_RNA)
where:
Base-Base interactions energy: -359.978
where: short stacking energy: -138.752
Base-Backbone interact. energy: -0.336
local terms energy: -137.529295
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -44.433
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: 9, replica: 10
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -494.904640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.163700 (E_RNA)
where:
Base-Base interactions energy: -355.305
where: short stacking energy: -140.403
Base-Backbone interact. energy: -0.003
local terms energy: -140.881061
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -21.556
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -21.504
tors. eta vs tors. theta energy: -44.340
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -473.569686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.569686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.435416 (E_RNA)
where:
Base-Base interactions energy: -346.589
where: short stacking energy: -128.181
Base-Backbone interact. energy: -0.006
local terms energy: -127.840401
where:
bonds (distance) C4'-P energy: -8.463
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -25.670
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -44.596
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: 2
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -552.035831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.035831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.060706 (E_RNA)
where:
Base-Base interactions energy: -394.146
where: short stacking energy: -149.711
Base-Backbone interact. energy: -0.705
local terms energy: -157.289830
where:
bonds (distance) C4'-P energy: -27.562
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -48.745
Dist. restrs. and SS energy: 0.025 (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: 7
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -549.583110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.583110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.622340 (E_RNA)
where:
Base-Base interactions energy: -397.348
where: short stacking energy: -154.659
Base-Backbone interact. energy: -0.005
local terms energy: -152.268566
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -34.010
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -558.577173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.096441 (E_RNA)
where:
Base-Base interactions energy: -397.506
where: short stacking energy: -155.793
Base-Backbone interact. energy: -0.239
local terms energy: -161.887164
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -49.064
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -545.191596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.191596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.274601 (E_RNA)
where:
Base-Base interactions energy: -390.293
where: short stacking energy: -153.769
Base-Backbone interact. energy: -0.001
local terms energy: -154.980074
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -52.105
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: 248
Temperature: 1.100000
Total energy: -528.322018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.322018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.492359 (E_RNA)
where:
Base-Base interactions energy: -385.618
where: short stacking energy: -150.320
Base-Backbone interact. energy: -0.262
local terms energy: -142.858601
where:
bonds (distance) C4'-P energy: -25.571
bonds (distance) P-C4' energy: -19.790
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -45.976
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -526.797864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.797864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.709043 (E_RNA)
where:
Base-Base interactions energy: -384.423
where: short stacking energy: -151.568
Base-Backbone interact. energy: -0.101
local terms energy: -143.184926
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -46.181
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -500.978591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.978591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.398865 (E_RNA)
where:
Base-Base interactions energy: -361.958
where: short stacking energy: -130.646
Base-Backbone interact. energy: -0.004
local terms energy: -139.436753
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -44.000
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: 3
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -498.467825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.467825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.110829 (E_RNA)
where:
Base-Base interactions energy: -348.010
where: short stacking energy: -138.113
Base-Backbone interact. energy: -0.031
local terms energy: -151.070423
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -46.124
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: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -514.509423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.917146 (E_RNA)
where:
Base-Base interactions energy: -376.505
where: short stacking energy: -144.507
Base-Backbone interact. energy: -0.133
local terms energy: -139.490481
where:
bonds (distance) C4'-P energy: -20.538
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -45.420
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -472.850398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.850398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.226404 (E_RNA)
where:
Base-Base interactions energy: -339.390
where: short stacking energy: -125.783
Base-Backbone interact. energy: -0.056
local terms energy: -136.683621
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -39.930
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -556.583866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.248649 (E_RNA)
where:
Base-Base interactions energy: -400.599
where: short stacking energy: -151.904
Base-Backbone interact. energy: -0.613
local terms energy: -156.148596
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -555.816713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.816713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.981824 (E_RNA)
where:
Base-Base interactions energy: -389.893
where: short stacking energy: -154.067
Base-Backbone interact. energy: -0.000
local terms energy: -166.088689
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -53.148
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -547.428059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.759389 (E_RNA)
where:
Base-Base interactions energy: -391.829
where: short stacking energy: -153.552
Base-Backbone interact. energy: -0.042
local terms energy: -155.888430
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -527.657929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.657929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.187576 (E_RNA)
where:
Base-Base interactions energy: -381.552
where: short stacking energy: -143.485
Base-Backbone interact. energy: -0.082
local terms energy: -147.018485
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -521.743387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.743387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.987873 (E_RNA)
where:
Base-Base interactions energy: -370.723
where: short stacking energy: -141.022
Base-Backbone interact. energy: -0.578
local terms energy: -150.686702
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -48.785
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: 249
Temperature: 1.150000
Total energy: -515.704487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.704487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.867528 (E_RNA)
where:
Base-Base interactions energy: -367.021
where: short stacking energy: -138.367
Base-Backbone interact. energy: -0.002
local terms energy: -148.844454
where:
bonds (distance) C4'-P energy: -22.403
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -43.596
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -515.878195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.263596 (E_RNA)
where:
Base-Base interactions energy: -372.498
where: short stacking energy: -142.149
Base-Backbone interact. energy: -0.128
local terms energy: -143.637044
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -48.799
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: 3
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -479.394979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.394979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.370340 (E_RNA)
where:
Base-Base interactions energy: -357.592
where: short stacking energy: -136.208
Base-Backbone interact. energy: 0.004
local terms energy: -126.040753
where:
bonds (distance) C4'-P energy: -16.034
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: -41.233
Dist. restrs. and SS energy: 3.975 (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: 10
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -497.565744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.565744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.204949 (E_RNA)
where:
Base-Base interactions energy: -361.738
where: short stacking energy: -135.945
Base-Backbone interact. energy: -0.708
local terms energy: -136.758349
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -465.817247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.817247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.076128 (E_RNA)
where:
Base-Base interactions energy: -342.908
where: short stacking energy: -125.096
Base-Backbone interact. energy: -0.077
local terms energy: -123.091300
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -13.615
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -40.366
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: 4
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -560.395697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.395697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.642067 (E_RNA)
where:
Base-Base interactions energy: -397.684
where: short stacking energy: -156.526
Base-Backbone interact. energy: -0.020
local terms energy: -162.938202
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -50.713
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -549.184569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.184569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.998390 (E_RNA)
where:
Base-Base interactions energy: -386.549
where: short stacking energy: -155.139
Base-Backbone interact. energy: -0.337
local terms energy: -164.178479
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -32.776
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -48.246
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -543.390252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.390252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.509757 (E_RNA)
where:
Base-Base interactions energy: -391.733
where: short stacking energy: -154.656
Base-Backbone interact. energy: -0.001
local terms energy: -151.776455
where:
bonds (distance) C4'-P energy: -21.307
bonds (distance) P-C4' energy: -24.222
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -49.772
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -541.704694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.704694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.010576 (E_RNA)
where:
Base-Base interactions energy: -390.045
where: short stacking energy: -151.778
Base-Backbone interact. energy: -0.001
local terms energy: -151.964470
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -46.127
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -532.259241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.259241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.584054 (E_RNA)
where:
Base-Base interactions energy: -376.803
where: short stacking energy: -143.916
Base-Backbone interact. energy: -0.212
local terms energy: -155.568457
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -510.660728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.660728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.841343 (E_RNA)
where:
Base-Base interactions energy: -364.484
where: short stacking energy: -134.188
Base-Backbone interact. energy: -0.105
local terms energy: -146.251616
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -518.042380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.220138 (E_RNA)
where:
Base-Base interactions energy: -377.200
where: short stacking energy: -150.453
Base-Backbone interact. energy: -0.014
local terms energy: -141.006526
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -489.495715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.495715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.362977 (E_RNA)
where:
Base-Base interactions energy: -340.707
where: short stacking energy: -130.800
Base-Backbone interact. energy: -0.303
local terms energy: -152.013516
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -29.590
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 1.867 (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: 9
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -478.664554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.664554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.801518 (E_RNA)
where:
Base-Base interactions energy: -355.821
where: short stacking energy: -133.532
Base-Backbone interact. energy: 0.391
local terms energy: -123.372361
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -39.294
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -488.511452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.511452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.791951 (E_RNA)
where:
Base-Base interactions energy: -358.533
where: short stacking energy: -136.707
Base-Backbone interact. energy: -0.010
local terms energy: -132.138892
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -43.752
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -550.568220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.568220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.760686 (E_RNA)
where:
Base-Base interactions energy: -391.107
where: short stacking energy: -154.088
Base-Backbone interact. energy: -0.360
local terms energy: -159.293137
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -33.948
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -46.269
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: 5
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -556.500757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.500757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.515313 (E_RNA)
where:
Base-Base interactions energy: -399.268
where: short stacking energy: -155.947
Base-Backbone interact. energy: -0.002
local terms energy: -157.244802
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -47.757
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -541.692946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.692946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.068277 (E_RNA)
where:
Base-Base interactions energy: -391.228
where: short stacking energy: -152.291
Base-Backbone interact. energy: 1.480
local terms energy: -152.616735
where:
bonds (distance) C4'-P energy: -28.661
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -44.322
Dist. restrs. and SS energy: 0.375 (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: 8
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -539.956657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.956657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.459226 (E_RNA)
where:
Base-Base interactions energy: -386.833
where: short stacking energy: -154.347
Base-Backbone interact. energy: -0.290
local terms energy: -153.336389
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -542.707314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.707314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.988096 (E_RNA)
where:
Base-Base interactions energy: -391.553
where: short stacking energy: -153.654
Base-Backbone interact. energy: -0.001
local terms energy: -151.433766
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -26.802
tors. eta vs tors. theta energy: -45.849
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: 6, replica: 6
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -529.419008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.419008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.690951 (E_RNA)
where:
Base-Base interactions energy: -384.651
where: short stacking energy: -147.773
Base-Backbone interact. energy: -0.000
local terms energy: -146.039592
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -48.655
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: 7, replica: 1
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -495.938570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.938570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.332634 (E_RNA)
where:
Base-Base interactions energy: -357.156
where: short stacking energy: -136.091
Base-Backbone interact. energy: -0.162
local terms energy: -139.013980
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -39.814
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -473.598885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.598885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.288173 (E_RNA)
where:
Base-Base interactions energy: -342.092
where: short stacking energy: -128.762
Base-Backbone interact. energy: -0.208
local terms energy: -131.988872
where:
bonds (distance) C4'-P energy: -22.526
bonds (distance) P-C4' energy: -24.368
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -41.665
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: 3
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -482.695957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.695957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.992519 (E_RNA)
where:
Base-Base interactions energy: -363.692
where: short stacking energy: -130.554
Base-Backbone interact. energy: -0.333
local terms energy: -123.085489
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -39.725
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.117 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -488.776849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.776849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.927940 (E_RNA)
where:
Base-Base interactions energy: -364.846
where: short stacking energy: -134.458
Base-Backbone interact. energy: -0.103
local terms energy: -123.978332
where:
bonds (distance) C4'-P energy: -19.807
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -44.801
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: 1, replica: 4
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -569.823140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.823140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.090842 (E_RNA)
where:
Base-Base interactions energy: -403.519
where: short stacking energy: -159.812
Base-Backbone interact. energy: -0.006
local terms energy: -167.565854
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -34.051
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -543.372988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.372988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.456083 (E_RNA)
where:
Base-Base interactions energy: -382.904
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.090
local terms energy: -160.461305
where:
bonds (distance) C4'-P energy: -24.747
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -47.385
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -546.265997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.265997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.680539 (E_RNA)
where:
Base-Base interactions energy: -393.709
where: short stacking energy: -155.909
Base-Backbone interact. energy: -0.001
local terms energy: -152.970878
where:
bonds (distance) C4'-P energy: -24.550
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -46.203
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -537.747041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.747041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.461621 (E_RNA)
where:
Base-Base interactions energy: -385.857
where: short stacking energy: -150.594
Base-Backbone interact. energy: -0.213
local terms energy: -152.391809
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -46.189
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -531.254553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.254553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.549184 (E_RNA)
where:
Base-Base interactions energy: -383.658
where: short stacking energy: -149.947
Base-Backbone interact. energy: -0.002
local terms energy: -149.141116
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -526.905322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.905322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.077817 (E_RNA)
where:
Base-Base interactions energy: -382.803
where: short stacking energy: -148.692
Base-Backbone interact. energy: -0.244
local terms energy: -144.031021
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -45.331
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: -487.380809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.380809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.824335 (E_RNA)
where:
Base-Base interactions energy: -356.482
where: short stacking energy: -134.957
Base-Backbone interact. energy: -0.398
local terms energy: -132.668286
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -22.019
flat angles C4'-P-C4' energy: -26.098
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -506.687882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.687882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.193993 (E_RNA)
where:
Base-Base interactions energy: -377.691
where: short stacking energy: -148.012
Base-Backbone interact. energy: -0.027
local terms energy: -129.476203
where:
bonds (distance) C4'-P energy: -16.361
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -42.682
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -507.367917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.367917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.633012 (E_RNA)
where:
Base-Base interactions energy: -372.110
where: short stacking energy: -140.337
Base-Backbone interact. energy: -0.002
local terms energy: -135.520767
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -44.275
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -483.205894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.205894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.328296 (E_RNA)
where:
Base-Base interactions energy: -346.673
where: short stacking energy: -137.366
Base-Backbone interact. energy: -0.047
local terms energy: -138.702276
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -42.950
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -556.542039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.542039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.117540 (E_RNA)
where:
Base-Base interactions energy: -395.172
where: short stacking energy: -155.541
Base-Backbone interact. energy: -0.012
local terms energy: -162.932765
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -33.691
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -49.148
Dist. restrs. and SS energy: 1.576 (S_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: 253
Temperature: 0.950000
Total energy: -553.821586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.821586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.599970 (E_RNA)
where:
Base-Base interactions energy: -394.960
where: short stacking energy: -155.954
Base-Backbone interact. energy: -0.001
local terms energy: -159.639777
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -27.550
tors. eta vs tors. theta energy: -48.217
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -541.346690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.346690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.983687 (E_RNA)
where:
Base-Base interactions energy: -383.682
where: short stacking energy: -144.984
Base-Backbone interact. energy: -0.123
local terms energy: -158.178519
where:
bonds (distance) C4'-P energy: -34.585
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -536.879626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.879626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.099628 (E_RNA)
where:
Base-Base interactions energy: -381.202
where: short stacking energy: -147.740
Base-Backbone interact. energy: -0.001
local terms energy: -155.897371
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -44.996
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -535.072785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.072785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.620308 (E_RNA)
where:
Base-Base interactions energy: -392.101
where: short stacking energy: -156.667
Base-Backbone interact. energy: 0.514
local terms energy: -146.155358
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -20.297
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -47.003
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -519.831298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.831298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.043085 (E_RNA)
where:
Base-Base interactions energy: -379.641
where: short stacking energy: -147.032
Base-Backbone interact. energy: -0.002
local terms energy: -140.400909
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -498.962469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.962469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.125739 (E_RNA)
where:
Base-Base interactions energy: -369.559
where: short stacking energy: -134.242
Base-Backbone interact. energy: -0.009
local terms energy: -129.557535
where:
bonds (distance) C4'-P energy: -20.352
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -27.235
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -42.667
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -511.557346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.557346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.889540 (E_RNA)
where:
Base-Base interactions energy: -379.120
where: short stacking energy: -153.121
Base-Backbone interact. energy: -0.011
local terms energy: -132.758367
where:
bonds (distance) C4'-P energy: -13.615
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -20.967
tors. eta vs tors. theta energy: -47.371
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -494.544836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.544836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.805411 (E_RNA)
where:
Base-Base interactions energy: -364.590
where: short stacking energy: -139.210
Base-Backbone interact. energy: -0.003
local terms energy: -130.212559
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -11.123
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -44.384
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: 3
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -473.055190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.055190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.805504 (E_RNA)
where:
Base-Base interactions energy: -346.787
where: short stacking energy: -130.199
Base-Backbone interact. energy: -0.099
local terms energy: -126.919756
where:
bonds (distance) C4'-P energy: -18.046
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -39.211
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -561.726821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.726821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.206184 (E_RNA)
where:
Base-Base interactions energy: -398.354
where: short stacking energy: -153.891
Base-Backbone interact. energy: -0.013
local terms energy: -163.839886
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -30.106
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -51.226
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: 2, replica: 8
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -549.504884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.504884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.643731 (E_RNA)
where:
Base-Base interactions energy: -402.143
where: short stacking energy: -158.307
Base-Backbone interact. energy: -0.165
local terms energy: -147.335606
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -48.853
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: 254
Temperature: 1.000000
Total energy: -547.428236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.428236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.845784 (E_RNA)
where:
Base-Base interactions energy: -391.196
where: short stacking energy: -152.105
Base-Backbone interact. energy: -0.002
local terms energy: -157.828970
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -48.553
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -537.476589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.476589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.593455 (E_RNA)
where:
Base-Base interactions energy: -387.095
where: short stacking energy: -155.698
Base-Backbone interact. energy: -0.001
local terms energy: -150.497386
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -33.259
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -49.102
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -519.274214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.274214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.515700 (E_RNA)
where:
Base-Base interactions energy: -374.339
where: short stacking energy: -149.403
Base-Backbone interact. energy: -0.010
local terms energy: -145.166727
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -28.383
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -517.512228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.512228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.678725 (E_RNA)
where:
Base-Base interactions energy: -369.985
where: short stacking energy: -143.952
Base-Backbone interact. energy: -0.640
local terms energy: -149.053851
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -26.011
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -508.184959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.184959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.120061 (E_RNA)
where:
Base-Base interactions energy: -376.965
where: short stacking energy: -147.535
Base-Backbone interact. energy: -0.732
local terms energy: -132.877320
where:
bonds (distance) C4'-P energy: -19.755
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -45.320
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -504.604041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.604041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.874578 (E_RNA)
where:
Base-Base interactions energy: -371.151
where: short stacking energy: -136.833
Base-Backbone interact. energy: -0.081
local terms energy: -133.642378
where:
bonds (distance) C4'-P energy: -18.936
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -42.881
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -498.301165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.301165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.618278 (E_RNA)
where:
Base-Base interactions energy: -357.591
where: short stacking energy: -138.528
Base-Backbone interact. energy: -0.009
local terms energy: -141.018027
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -453.684901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.684901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.955549 (E_RNA)
where:
Base-Base interactions energy: -333.484
where: short stacking energy: -128.588
Base-Backbone interact. energy: -0.862
local terms energy: -120.753927
where:
bonds (distance) C4'-P energy: -23.865
bonds (distance) P-C4' energy: -17.243
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -40.715
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -557.389701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.389701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.292591 (E_RNA)
where:
Base-Base interactions energy: -395.414
where: short stacking energy: -148.037
Base-Backbone interact. energy: -0.011
local terms energy: -162.867204
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -50.508
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: 2, replica: 8
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -552.989619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.989619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.055779 (E_RNA)
where:
Base-Base interactions energy: -397.792
where: short stacking energy: -157.824
Base-Backbone interact. energy: -0.097
local terms energy: -155.167155
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -26.918
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -544.176134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.176134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.304414 (E_RNA)
where:
Base-Base interactions energy: -388.739
where: short stacking energy: -150.816
Base-Backbone interact. energy: -0.001
local terms energy: -155.564628
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -47.944
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: 5
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -544.924542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.924542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.276829 (E_RNA)
where:
Base-Base interactions energy: -385.416
where: short stacking energy: -156.142
Base-Backbone interact. energy: -0.000
local terms energy: -159.860124
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -26.651
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -49.996
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: 255
Temperature: 1.100000
Total energy: -533.266634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.266634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.679745 (E_RNA)
where:
Base-Base interactions energy: -381.545
where: short stacking energy: -147.255
Base-Backbone interact. energy: -0.239
local terms energy: -151.895215
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -46.740
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -521.868943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.868943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.198216 (E_RNA)
where:
Base-Base interactions energy: -376.102
where: short stacking energy: -142.874
Base-Backbone interact. energy: -0.012
local terms energy: -146.084932
where:
bonds (distance) C4'-P energy: -20.989
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -45.678
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -502.622056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.622056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.322702 (E_RNA)
where:
Base-Base interactions energy: -370.876
where: short stacking energy: -142.193
Base-Backbone interact. energy: -0.200
local terms energy: -132.246818
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -24.786
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -40.943
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: 8, replica: 1
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -508.645490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.645490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.148852 (E_RNA)
where:
Base-Base interactions energy: -362.034
where: short stacking energy: -140.473
Base-Backbone interact. energy: -0.017
local terms energy: -147.097756
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -24.168
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -492.049420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.049420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.418722 (E_RNA)
where:
Base-Base interactions energy: -360.548
where: short stacking energy: -133.953
Base-Backbone interact. energy: -0.025
local terms energy: -131.845806
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -46.372
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: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -465.782910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.782910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.726556 (E_RNA)
where:
Base-Base interactions energy: -340.086
where: short stacking energy: -125.150
Base-Backbone interact. energy: -0.605
local terms energy: -128.519934
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -23.493
flat angles C4'-P-C4' energy: -24.709
flat angles P-C4'-P energy: -20.838
tors. eta vs tors. theta energy: -37.233
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -564.966790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.966790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.235865 (E_RNA)
where:
Base-Base interactions energy: -397.344
where: short stacking energy: -153.686
Base-Backbone interact. energy: -0.001
local terms energy: -168.890792
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -26.795
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -553.046079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.046079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.342976 (E_RNA)
where:
Base-Base interactions energy: -395.120
where: short stacking energy: -159.604
Base-Backbone interact. energy: -0.130
local terms energy: -159.093873
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -25.136
tors. eta vs tors. theta energy: -51.636
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: 3, replica: 5
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -542.190216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.190216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.354638 (E_RNA)
where:
Base-Base interactions energy: -387.336
where: short stacking energy: -152.990
Base-Backbone interact. energy: -0.001
local terms energy: -155.017685
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -51.094
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: 6
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -541.748725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.748725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.037717 (E_RNA)
where:
Base-Base interactions energy: -388.307
where: short stacking energy: -149.378
Base-Backbone interact. energy: -0.541
local terms energy: -153.189518
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -25.441
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -531.332613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.332613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.499807 (E_RNA)
where:
Base-Base interactions energy: -379.618
where: short stacking energy: -142.758
Base-Backbone interact. energy: -0.205
local terms energy: -151.770904
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -516.155827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.374024 (E_RNA)
where:
Base-Base interactions energy: -371.772
where: short stacking energy: -139.606
Base-Backbone interact. energy: 0.591
local terms energy: -145.192598
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -23.689
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -44.322
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: 9
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -499.080844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.080844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.566951 (E_RNA)
where:
Base-Base interactions energy: -366.675
where: short stacking energy: -140.624
Base-Backbone interact. energy: -0.048
local terms energy: -134.181876
where:
bonds (distance) C4'-P energy: -20.265
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -31.632
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -516.483592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.483592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.683004 (E_RNA)
where:
Base-Base interactions energy: -382.325
where: short stacking energy: -154.649
Base-Backbone interact. energy: -0.001
local terms energy: -134.357257
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -45.359
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: 9, replica: 10
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -489.826291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.826291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.961814 (E_RNA)
where:
Base-Base interactions energy: -362.850
where: short stacking energy: -136.918
Base-Backbone interact. energy: -0.213
local terms energy: -126.898906
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -18.122
flat angles C4'-P-C4' energy: -21.779
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -46.978
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: 10, replica: 3
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -468.177974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.177974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.050513 (E_RNA)
where:
Base-Base interactions energy: -337.223
where: short stacking energy: -118.188
Base-Backbone interact. energy: 0.730
local terms energy: -134.225300
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -23.052
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -566.616220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.616220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.886190 (E_RNA)
where:
Base-Base interactions energy: -413.056
where: short stacking energy: -152.527
Base-Backbone interact. energy: -0.005
local terms energy: -154.825741
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -24.762
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -548.076724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.076724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.875523 (E_RNA)
where:
Base-Base interactions energy: -390.179
where: short stacking energy: -154.266
Base-Backbone interact. energy: -0.001
local terms energy: -159.331505
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -553.509198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.509198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.244075 (E_RNA)
where:
Base-Base interactions energy: -392.981
where: short stacking energy: -157.719
Base-Backbone interact. energy: -0.124
local terms energy: -161.138805
where:
bonds (distance) C4'-P energy: -28.092
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -50.507
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: 4, replica: 6
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -538.289235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.289235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.329342 (E_RNA)
where:
Base-Base interactions energy: -387.946
where: short stacking energy: -147.835
Base-Backbone interact. energy: -0.010
local terms energy: -150.441677
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -45.800
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -517.883981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.883981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.074249 (E_RNA)
where:
Base-Base interactions energy: -375.549
where: short stacking energy: -139.655
Base-Backbone interact. energy: -0.002
local terms energy: -144.460015
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -44.114
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -502.356795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.356795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.065990 (E_RNA)
where:
Base-Base interactions energy: -367.363
where: short stacking energy: -140.163
Base-Backbone interact. energy: -0.077
local terms energy: -135.625728
where:
bonds (distance) C4'-P energy: -21.605
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -43.330
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -513.937634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.937634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.536947 (E_RNA)
where:
Base-Base interactions energy: -372.153
where: short stacking energy: -140.053
Base-Backbone interact. energy: -0.820
local terms energy: -141.564150
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -43.734
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: 10
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -505.380138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.380138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.882376 (E_RNA)
where:
Base-Base interactions energy: -371.001
where: short stacking energy: -143.873
Base-Backbone interact. energy: -0.043
local terms energy: -134.839053
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -29.132
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -44.528
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: 9, replica: 1
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -493.357804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.357804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.803108 (E_RNA)
where:
Base-Base interactions energy: -348.989
where: short stacking energy: -130.987
Base-Backbone interact. energy: -0.004
local terms energy: -144.809846
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -12.839
tors. eta vs tors. theta energy: -41.294
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: 10, replica: 3
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -463.503797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.503797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.582054 (E_RNA)
where:
Base-Base interactions energy: -329.727
where: short stacking energy: -124.914
Base-Backbone interact. energy: 0.573
local terms energy: -136.428257
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -27.090
tors. eta vs tors. theta energy: -38.345
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: 1, replica: 8
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -554.550889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.550889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.720923 (E_RNA)
where:
Base-Base interactions energy: -388.089
where: short stacking energy: -150.791
Base-Backbone interact. energy: -0.004
local terms energy: -166.627586
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -33.187
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -553.939015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.939015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.101165 (E_RNA)
where:
Base-Base interactions energy: -390.638
where: short stacking energy: -153.596
Base-Backbone interact. energy: -0.859
local terms energy: -162.604350
where:
bonds (distance) C4'-P energy: -31.869
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -46.251
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: 6
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -541.039932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.039932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.156839 (E_RNA)
where:
Base-Base interactions energy: -391.324
where: short stacking energy: -154.871
Base-Backbone interact. energy: -0.011
local terms energy: -149.821856
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -48.210
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: 4
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -538.853668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.853668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.243847 (E_RNA)
where:
Base-Base interactions energy: -388.899
where: short stacking energy: -156.120
Base-Backbone interact. energy: -0.009
local terms energy: -150.655563
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -524.901582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.901582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.061871 (E_RNA)
where:
Base-Base interactions energy: -375.506
where: short stacking energy: -141.289
Base-Backbone interact. energy: -0.027
local terms energy: -149.528599
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -33.868
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -44.868
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -492.937158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.937158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.116580 (E_RNA)
where:
Base-Base interactions energy: -361.377
where: short stacking energy: -133.604
Base-Backbone interact. energy: -0.090
local terms energy: -131.650418
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -44.106
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -503.832792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.832792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.221188 (E_RNA)
where:
Base-Base interactions energy: -357.217
where: short stacking energy: -140.360
Base-Backbone interact. energy: -0.019
local terms energy: -147.058912
where:
bonds (distance) C4'-P energy: -23.311
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -43.157
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -495.367847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.367847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.815349 (E_RNA)
where:
Base-Base interactions energy: -349.615
where: short stacking energy: -130.788
Base-Backbone interact. energy: -0.058
local terms energy: -146.142457
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -24.462
flat angles C4'-P-C4' energy: -25.177
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -43.646
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -502.026509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.026509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.628164 (E_RNA)
where:
Base-Base interactions energy: -362.751
where: short stacking energy: -145.270
Base-Backbone interact. energy: -0.047
local terms energy: -139.830159
where:
bonds (distance) C4'-P energy: -18.298
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -44.534
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: 3
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -472.847095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.847095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.325279 (E_RNA)
where:
Base-Base interactions energy: -351.918
where: short stacking energy: -137.112
Base-Backbone interact. energy: -0.021
local terms energy: -123.367333
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -42.340
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -552.351948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.543660 (E_RNA)
where:
Base-Base interactions energy: -390.456
where: short stacking energy: -150.272
Base-Backbone interact. energy: -0.087
local terms energy: -162.150694
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -25.368
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -544.057674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.057674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.607295 (E_RNA)
where:
Base-Base interactions energy: -381.280
where: short stacking energy: -148.962
Base-Backbone interact. energy: -0.030
local terms energy: -163.296677
where:
bonds (distance) C4'-P energy: -30.171
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -47.987
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: 5
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -538.325774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.325774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.926870 (E_RNA)
where:
Base-Base interactions energy: -398.526
where: short stacking energy: -154.714
Base-Backbone interact. energy: -0.002
local terms energy: -140.399036
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -44.841
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: 4, replica: 4
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -528.631687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.631687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.653906 (E_RNA)
where:
Base-Base interactions energy: -385.665
where: short stacking energy: -155.861
Base-Backbone interact. energy: -0.004
local terms energy: -143.985511
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -25.046
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -44.077
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: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -528.207237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.207237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.339960 (E_RNA)
where:
Base-Base interactions energy: -379.222
where: short stacking energy: -148.051
Base-Backbone interact. energy: -0.043
local terms energy: -149.354520
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -44.622
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -522.494431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.494431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.210638 (E_RNA)
where:
Base-Base interactions energy: -378.900
where: short stacking energy: -148.782
Base-Backbone interact. energy: -0.004
local terms energy: -144.307421
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -22.081
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -50.146
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: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -503.155434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.155434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.609461 (E_RNA)
where:
Base-Base interactions energy: -369.696
where: short stacking energy: -135.601
Base-Backbone interact. energy: -0.103
local terms energy: -133.810527
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -22.349
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -17.328
tors. eta vs tors. theta energy: -40.730
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: 1
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -507.120244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.120244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.540864 (E_RNA)
where:
Base-Base interactions energy: -359.925
where: short stacking energy: -138.712
Base-Backbone interact. energy: -0.060
local terms energy: -147.555226
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -43.929
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -488.978672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.978672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.365602 (E_RNA)
where:
Base-Base interactions energy: -362.960
where: short stacking energy: -138.759
Base-Backbone interact. energy: -0.009
local terms energy: -126.397085
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -44.207
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: 10, replica: 3
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -473.115081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.115081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.444555 (E_RNA)
where:
Base-Base interactions energy: -355.697
where: short stacking energy: -132.945
Base-Backbone interact. energy: -0.160
local terms energy: -117.587269
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -25.523
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -42.416
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: 8
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -557.884423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.884423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.979656 (E_RNA)
where:
Base-Base interactions energy: -405.945
where: short stacking energy: -161.895
Base-Backbone interact. energy: -0.001
local terms energy: -152.108608
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -19.690
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -550.151031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.151031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.288993 (E_RNA)
where:
Base-Base interactions energy: -395.663
where: short stacking energy: -152.396
Base-Backbone interact. energy: -0.000
local terms energy: -157.000826
where:
bonds (distance) C4'-P energy: -20.286
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -33.747
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -539.371011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.371011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.689849 (E_RNA)
where:
Base-Base interactions energy: -377.762
where: short stacking energy: -147.099
Base-Backbone interact. energy: -0.059
local terms energy: -161.869246
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -46.802
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: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -545.281101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.281101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.628331 (E_RNA)
where:
Base-Base interactions energy: -387.843
where: short stacking energy: -143.814
Base-Backbone interact. energy: -0.002
local terms energy: -157.783463
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -27.609
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -523.776232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.776232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.978069 (E_RNA)
where:
Base-Base interactions energy: -383.476
where: short stacking energy: -148.828
Base-Backbone interact. energy: -0.306
local terms energy: -140.195481
where:
bonds (distance) C4'-P energy: -19.855
bonds (distance) P-C4' energy: -20.761
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -516.152851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.699706 (E_RNA)
where:
Base-Base interactions energy: -366.910
where: short stacking energy: -138.386
Base-Backbone interact. energy: -0.017
local terms energy: -149.772735
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -42.633
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -518.002727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.002727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.179059 (E_RNA)
where:
Base-Base interactions energy: -370.581
where: short stacking energy: -145.065
Base-Backbone interact. energy: -0.393
local terms energy: -148.205310
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -46.368
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -475.528525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.528525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.796371 (E_RNA)
where:
Base-Base interactions energy: -345.371
where: short stacking energy: -129.376
Base-Backbone interact. energy: -0.156
local terms energy: -131.269741
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -22.359
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -42.103
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -491.002985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.002985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.559688 (E_RNA)
where:
Base-Base interactions energy: -353.869
where: short stacking energy: -140.186
Base-Backbone interact. energy: -0.047
local terms energy: -137.643295
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -25.381
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -45.827
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: 10, replica: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -475.467807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.467807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.908069 (E_RNA)
where:
Base-Base interactions energy: -352.344
where: short stacking energy: -131.396
Base-Backbone interact. energy: -0.655
local terms energy: -122.909070
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -14.569
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -17.478
tors. eta vs tors. theta energy: -38.293
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: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -558.468157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.468157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.189925 (E_RNA)
where:
Base-Base interactions energy: -396.561
where: short stacking energy: -157.460
Base-Backbone interact. energy: -0.127
local terms energy: -162.502200
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -47.363
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: 2, replica: 6
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -552.974519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.974519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.151916 (E_RNA)
where:
Base-Base interactions energy: -392.650
where: short stacking energy: -148.215
Base-Backbone interact. energy: -0.001
local terms energy: -160.500853
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -35.784
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -45.906
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: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -543.316808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.316808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.483412 (E_RNA)
where:
Base-Base interactions energy: -395.184
where: short stacking energy: -157.116
Base-Backbone interact. energy: -0.000
local terms energy: -149.752065
where:
bonds (distance) C4'-P energy: -25.419
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -35.192
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -528.927748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.927748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.390500 (E_RNA)
where:
Base-Base interactions energy: -382.299
where: short stacking energy: -151.373
Base-Backbone interact. energy: -0.173
local terms energy: -146.917696
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -31.554
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -519.158115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.158115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.562393 (E_RNA)
where:
Base-Base interactions energy: -377.409
where: short stacking energy: -151.081
Base-Backbone interact. energy: 1.006
local terms energy: -143.159396
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -23.200
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -48.781
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: 261
Temperature: 1.150000
Total energy: -520.063588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.063588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.634961 (E_RNA)
where:
Base-Base interactions energy: -371.330
where: short stacking energy: -140.679
Base-Backbone interact. energy: -0.402
local terms energy: -148.902492
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -31.652
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -45.536
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: 7, replica: 1
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -504.561507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.561507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.216044 (E_RNA)
where:
Base-Base interactions energy: -367.903
where: short stacking energy: -141.742
Base-Backbone interact. energy: -0.573
local terms energy: -136.740349
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -47.209
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -485.575966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.575966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.290768 (E_RNA)
where:
Base-Base interactions energy: -348.537
where: short stacking energy: -136.248
Base-Backbone interact. energy: -0.068
local terms energy: -140.813471
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -21.682
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -43.441
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.128 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -478.858461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.858461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.054740 (E_RNA)
where:
Base-Base interactions energy: -355.258
where: short stacking energy: -132.066
Base-Backbone interact. energy: -0.083
local terms energy: -123.713397
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -22.963
flat angles C4'-P-C4' energy: -19.986
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -465.849138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.849138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.833380 (E_RNA)
where:
Base-Base interactions energy: -341.268
where: short stacking energy: -123.133
Base-Backbone interact. energy: -0.210
local terms energy: -125.355995
where:
bonds (distance) C4'-P energy: -11.931
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -37.123
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: 1, replica: 6
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -560.953736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.953736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.103856 (E_RNA)
where:
Base-Base interactions energy: -400.205
where: short stacking energy: -155.782
Base-Backbone interact. energy: -0.122
local terms energy: -160.776626
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -29.166
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -556.173060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.173060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.408706 (E_RNA)
where:
Base-Base interactions energy: -388.715
where: short stacking energy: -150.578
Base-Backbone interact. energy: -0.001
local terms energy: -167.694213
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -49.654
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -554.524192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.524192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.765367 (E_RNA)
where:
Base-Base interactions energy: -396.371
where: short stacking energy: -158.310
Base-Backbone interact. energy: -0.043
local terms energy: -159.275826
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -52.349
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -540.694377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.694377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.884170 (E_RNA)
where:
Base-Base interactions energy: -385.744
where: short stacking energy: -147.455
Base-Backbone interact. energy: -0.001
local terms energy: -155.138512
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -46.579
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -523.822580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.822580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.351465 (E_RNA)
where:
Base-Base interactions energy: -377.321
where: short stacking energy: -146.952
Base-Backbone interact. energy: -0.047
local terms energy: -146.983387
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -24.523
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -43.375
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: 262
Temperature: 1.150000
Total energy: -521.987998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.987998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.575338 (E_RNA)
where:
Base-Base interactions energy: -376.898
where: short stacking energy: -144.908
Base-Backbone interact. energy: -0.009
local terms energy: -145.668595
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -23.985
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -512.269013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.269013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.484933 (E_RNA)
where:
Base-Base interactions energy: -367.253
where: short stacking energy: -142.058
Base-Backbone interact. energy: -0.124
local terms energy: -145.107855
where:
bonds (distance) C4'-P energy: -29.112
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -44.101
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -516.739692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.739692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.004011 (E_RNA)
where:
Base-Base interactions energy: -375.894
where: short stacking energy: -140.658
Base-Backbone interact. energy: -0.111
local terms energy: -141.999382
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -20.750
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -48.656
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: 9, replica: 9
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -473.436261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.436261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.286981 (E_RNA)
where:
Base-Base interactions energy: -338.485
where: short stacking energy: -125.209
Base-Backbone interact. energy: -0.288
local terms energy: -135.514277
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -31.835
flat angles C4'-P-C4' energy: -24.480
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -41.844
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: 262
Temperature: 1.350000
Total energy: -484.166406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.166406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.904598 (E_RNA)
where:
Base-Base interactions energy: -352.383
where: short stacking energy: -134.489
Base-Backbone interact. energy: -0.162
local terms energy: -133.749062
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -21.888
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -16.528
tors. eta vs tors. theta energy: -45.364
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -557.810719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.810719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.030934 (E_RNA)
where:
Base-Base interactions energy: -392.342
where: short stacking energy: -150.886
Base-Backbone interact. energy: -0.010
local terms energy: -165.678598
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -51.182
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -560.277401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.277401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.444130 (E_RNA)
where:
Base-Base interactions energy: -399.585
where: short stacking energy: -155.407
Base-Backbone interact. energy: -0.203
local terms energy: -160.656357
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -27.083
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -52.349
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -552.797628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.797628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.414069 (E_RNA)
where:
Base-Base interactions energy: -397.223
where: short stacking energy: -155.831
Base-Backbone interact. energy: -0.024
local terms energy: -158.053799
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -532.749862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.749862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.965460 (E_RNA)
where:
Base-Base interactions energy: -384.276
where: short stacking energy: -153.333
Base-Backbone interact. energy: -0.009
local terms energy: -148.875724
where:
bonds (distance) C4'-P energy: -20.773
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -47.237
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -541.762131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.762131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.263495 (E_RNA)
where:
Base-Base interactions energy: -381.165
where: short stacking energy: -148.956
Base-Backbone interact. energy: -0.507
local terms energy: -160.592154
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -50.913
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -519.339641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.221626 (E_RNA)
where:
Base-Base interactions energy: -371.993
where: short stacking energy: -142.485
Base-Backbone interact. energy: -0.122
local terms energy: -148.845139
where:
bonds (distance) C4'-P energy: -30.490
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -47.487
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -501.502247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.502247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.716713 (E_RNA)
where:
Base-Base interactions energy: -363.197
where: short stacking energy: -141.404
Base-Backbone interact. energy: 0.920
local terms energy: -139.439835
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -24.896
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -42.519
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: 8, replica: 9
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -493.270997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.270997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.800986 (E_RNA)
where:
Base-Base interactions energy: -367.520
where: short stacking energy: -148.115
Base-Backbone interact. energy: -0.146
local terms energy: -126.135789
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -15.575
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -47.852
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -496.142667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.142667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.364417 (E_RNA)
where:
Base-Base interactions energy: -362.986
where: short stacking energy: -139.608
Base-Backbone interact. energy: -0.004
local terms energy: -133.374397
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -43.146
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: 10, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -493.018935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.018935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.480546 (E_RNA)
where:
Base-Base interactions energy: -353.545
where: short stacking energy: -137.993
Base-Backbone interact. energy: -0.054
local terms energy: -140.159655
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -23.790
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -44.152
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -551.291408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.291408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.634105 (E_RNA)
where:
Base-Base interactions energy: -394.845
where: short stacking energy: -156.603
Base-Backbone interact. energy: -0.001
local terms energy: -156.787643
where:
bonds (distance) C4'-P energy: -20.699
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -49.075
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: 8
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -550.988570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.988570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.177508 (E_RNA)
where:
Base-Base interactions energy: -397.869
where: short stacking energy: -152.223
Base-Backbone interact. energy: -0.160
local terms energy: -154.169814
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -50.190
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -544.028122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.028122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.575667 (E_RNA)
where:
Base-Base interactions energy: -391.758
where: short stacking energy: -153.828
Base-Backbone interact. energy: -0.007
local terms energy: -153.354510
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -48.672
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -526.993371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.208321 (E_RNA)
where:
Base-Base interactions energy: -385.011
where: short stacking energy: -148.896
Base-Backbone interact. energy: -0.256
local terms energy: -142.159097
where:
bonds (distance) C4'-P energy: -22.574
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 0.215 (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: 3
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -518.845768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.845768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.007495 (E_RNA)
where:
Base-Base interactions energy: -377.310
where: short stacking energy: -147.750
Base-Backbone interact. energy: -0.044
local terms energy: -143.227984
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -24.160
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -44.417
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -522.309985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.309985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.091106 (E_RNA)
where:
Base-Base interactions energy: -379.693
where: short stacking energy: -150.645
Base-Backbone interact. energy: -0.007
local terms energy: -143.390566
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -22.054
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -47.955
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -489.909789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.909789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.499002 (E_RNA)
where:
Base-Base interactions energy: -364.438
where: short stacking energy: -141.055
Base-Backbone interact. energy: -0.201
local terms energy: -125.860381
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -22.878
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -45.928
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: 8, replica: 9
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -490.728395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.728395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.023755 (E_RNA)
where:
Base-Base interactions energy: -368.490
where: short stacking energy: -140.263
Base-Backbone interact. energy: -0.009
local terms energy: -122.524906
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -23.478
flat angles C4'-P-C4' energy: -21.727
flat angles P-C4'-P energy: -20.080
tors. eta vs tors. theta energy: -39.786
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -495.928457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.275657 (E_RNA)
where:
Base-Base interactions energy: -368.787
where: short stacking energy: -142.095
Base-Backbone interact. energy: -0.020
local terms energy: -127.468913
where:
bonds (distance) C4'-P energy: -15.694
bonds (distance) P-C4' energy: -20.688
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -46.990
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: 1
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -488.893190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.694295 (E_RNA)
where:
Base-Base interactions energy: -356.307
where: short stacking energy: -137.547
Base-Backbone interact. energy: -0.018
local terms energy: -133.370076
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -43.742
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: 1, replica: 6
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -572.124415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.357839 (E_RNA)
where:
Base-Base interactions energy: -404.454
where: short stacking energy: -158.064
Base-Backbone interact. energy: -0.000
local terms energy: -168.161240
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -52.600
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -546.586756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.586756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.368591 (E_RNA)
where:
Base-Base interactions energy: -389.322
where: short stacking energy: -145.449
Base-Backbone interact. energy: -0.000
local terms energy: -159.291193
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -539.827006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.827006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.146754 (E_RNA)
where:
Base-Base interactions energy: -386.964
where: short stacking energy: -153.514
Base-Backbone interact. energy: -0.068
local terms energy: -153.114799
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -47.077
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -534.337398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.337398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.486121 (E_RNA)
where:
Base-Base interactions energy: -388.102
where: short stacking energy: -146.365
Base-Backbone interact. energy: -0.122
local terms energy: -147.511721
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -519.200660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.200660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.597914 (E_RNA)
where:
Base-Base interactions energy: -375.704
where: short stacking energy: -141.330
Base-Backbone interact. energy: -0.002
local terms energy: -144.003846
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -43.726
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -530.956008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.956008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.195458 (E_RNA)
where:
Base-Base interactions energy: -377.237
where: short stacking energy: -153.112
Base-Backbone interact. energy: -0.001
local terms energy: -153.957127
where:
bonds (distance) C4'-P energy: -22.664
bonds (distance) P-C4' energy: -21.494
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -27.073
tors. eta vs tors. theta energy: -49.732
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -499.468061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.468061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.968399 (E_RNA)
where:
Base-Base interactions energy: -369.376
where: short stacking energy: -142.044
Base-Backbone interact. energy: -0.689
local terms energy: -130.261082
where:
bonds (distance) C4'-P energy: -17.670
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -24.405
flat angles P-C4'-P energy: -19.297
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -505.387754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.387754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.303870 (E_RNA)
where:
Base-Base interactions energy: -360.429
where: short stacking energy: -135.242
Base-Backbone interact. energy: -0.016
local terms energy: -145.858336
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -42.992
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: 9, replica: 7
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -490.345775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.345775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.863779 (E_RNA)
where:
Base-Base interactions energy: -354.478
where: short stacking energy: -132.339
Base-Backbone interact. energy: -0.052
local terms energy: -136.823081
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -22.333
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -41.931
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -486.352299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.352299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.147878 (E_RNA)
where:
Base-Base interactions energy: -349.316
where: short stacking energy: -132.751
Base-Backbone interact. energy: -0.046
local terms energy: -137.785920
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -21.393
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -45.805
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: 1, replica: 8
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -548.692564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.737692 (E_RNA)
where:
Base-Base interactions energy: -393.214
where: short stacking energy: -150.598
Base-Backbone interact. energy: -0.006
local terms energy: -155.814542
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -560.627214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.627214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.468281 (E_RNA)
where:
Base-Base interactions energy: -397.694
where: short stacking energy: -151.776
Base-Backbone interact. energy: -0.002
local terms energy: -164.123724
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -50.844
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -534.679384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.679384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.889055 (E_RNA)
where:
Base-Base interactions energy: -389.875
where: short stacking energy: -151.787
Base-Backbone interact. energy: -0.003
local terms energy: -145.010169
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -24.257
flat angles P-C4'-P energy: -13.963
tors. eta vs tors. theta energy: -47.207
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -531.574813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.574813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.335103 (E_RNA)
where:
Base-Base interactions energy: -375.797
where: short stacking energy: -146.754
Base-Backbone interact. energy: -0.006
local terms energy: -157.333580
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -47.703
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -524.911270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.911270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.320700 (E_RNA)
where:
Base-Base interactions energy: -378.365
where: short stacking energy: -145.177
Base-Backbone interact. energy: 2.063
local terms energy: -149.019236
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -16.722
tors. eta vs tors. theta energy: -45.922
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -520.705779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.705779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.700288 (E_RNA)
where:
Base-Base interactions energy: -379.701
where: short stacking energy: -147.269
Base-Backbone interact. energy: -0.001
local terms energy: -143.409866
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -22.485
flat angles C4'-P-C4' energy: -29.051
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -497.053754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.053754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.648795 (E_RNA)
where:
Base-Base interactions energy: -373.856
where: short stacking energy: -139.545
Base-Backbone interact. energy: -0.712
local terms energy: -123.802621
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -14.509
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: -41.030
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -492.434055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.434055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.996613 (E_RNA)
where:
Base-Base interactions energy: -350.051
where: short stacking energy: -134.812
Base-Backbone interact. energy: -0.210
local terms energy: -142.735892
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -41.519
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -495.934745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.934745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.920910 (E_RNA)
where:
Base-Base interactions energy: -342.333
where: short stacking energy: -131.384
Base-Backbone interact. energy: -0.002
local terms energy: -154.586638
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -42.420
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -482.668042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.668042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.030202 (E_RNA)
where:
Base-Base interactions energy: -360.747
where: short stacking energy: -135.019
Base-Backbone interact. energy: -0.168
local terms energy: -123.653143
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -22.465
flat angles P-C4'-P energy: -13.283
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -549.123437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.320304 (E_RNA)
where:
Base-Base interactions energy: -400.375
where: short stacking energy: -151.005
Base-Backbone interact. energy: -0.123
local terms energy: -148.822324
where:
bonds (distance) C4'-P energy: -23.282
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -17.784
tors. eta vs tors. theta energy: -46.491
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: 267
Temperature: 0.950000
Total energy: -535.116822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.116822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.575942 (E_RNA)
where:
Base-Base interactions energy: -383.173
where: short stacking energy: -150.662
Base-Backbone interact. energy: -0.002
local terms energy: -153.784358
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -540.152259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.152259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.475445 (E_RNA)
where:
Base-Base interactions energy: -394.022
where: short stacking energy: -156.516
Base-Backbone interact. energy: -0.121
local terms energy: -146.332666
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -42.827
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: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -530.878052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.878052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.148948 (E_RNA)
where:
Base-Base interactions energy: -368.543
where: short stacking energy: -138.232
Base-Backbone interact. energy: -0.041
local terms energy: -162.564624
where:
bonds (distance) C4'-P energy: -31.886
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -33.914
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -44.318
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -520.816330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.816330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.237135 (E_RNA)
where:
Base-Base interactions energy: -383.697
where: short stacking energy: -145.125
Base-Backbone interact. energy: -0.001
local terms energy: -137.539347
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -46.625
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: 10
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -529.127178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.127178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.484656 (E_RNA)
where:
Base-Base interactions energy: -381.313
where: short stacking energy: -140.961
Base-Backbone interact. energy: -0.001
local terms energy: -148.171244
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -44.655
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -503.753710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.537657 (E_RNA)
where:
Base-Base interactions energy: -364.027
where: short stacking energy: -143.297
Base-Backbone interact. energy: -0.014
local terms energy: -140.496529
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -27.064
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -44.855
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: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -504.135440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.135440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.721599 (E_RNA)
where:
Base-Base interactions energy: -362.923
where: short stacking energy: -141.237
Base-Backbone interact. energy: -0.016
local terms energy: -141.783092
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -25.470
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -41.498
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: 5
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -500.875622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.875622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.168061 (E_RNA)
where:
Base-Base interactions energy: -375.542
where: short stacking energy: -144.270
Base-Backbone interact. energy: -0.036
local terms energy: -125.919036
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -26.729
flat angles P-C4'-P energy: -14.613
tors. eta vs tors. theta energy: -42.186
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -480.749108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.749108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.455916 (E_RNA)
where:
Base-Base interactions energy: -343.883
where: short stacking energy: -128.795
Base-Backbone interact. energy: -0.065
local terms energy: -137.508212
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -23.953
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -17.939
tors. eta vs tors. theta energy: -46.366
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: 1, replica: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -554.966456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.966456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.093460 (E_RNA)
where:
Base-Base interactions energy: -390.486
where: short stacking energy: -150.446
Base-Backbone interact. energy: -0.116
local terms energy: -164.491432
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -35.237
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -49.970
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: 4
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -539.991269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.991269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.178672 (E_RNA)
where:
Base-Base interactions energy: -389.259
where: short stacking energy: -148.487
Base-Backbone interact. energy: -0.001
local terms energy: -150.918064
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -42.633
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -545.681584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.681584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.052454 (E_RNA)
where:
Base-Base interactions energy: -388.473
where: short stacking energy: -147.988
Base-Backbone interact. energy: -0.001
local terms energy: -158.628660
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -532.387791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.387791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.608126 (E_RNA)
where:
Base-Base interactions energy: -388.712
where: short stacking energy: -147.316
Base-Backbone interact. energy: -0.323
local terms energy: -143.573315
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -44.075
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -523.360513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.360513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.140698 (E_RNA)
where:
Base-Base interactions energy: -370.417
where: short stacking energy: -143.122
Base-Backbone interact. energy: -0.031
local terms energy: -153.692311
where:
bonds (distance) C4'-P energy: -31.505
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -44.903
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: 6, replica: 2
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -507.348412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.348412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.589935 (E_RNA)
where:
Base-Base interactions energy: -373.447
where: short stacking energy: -147.499
Base-Backbone interact. energy: -0.002
local terms energy: -135.140665
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -21.807
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -23.407
tors. eta vs tors. theta energy: -45.766
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: 7, replica: 9
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -504.474941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.474941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.067977 (E_RNA)
where:
Base-Base interactions energy: -369.310
where: short stacking energy: -137.536
Base-Backbone interact. energy: -0.058
local terms energy: -135.700005
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -44.868
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: 1
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -494.264488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.264488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.353842 (E_RNA)
where:
Base-Base interactions energy: -366.173
where: short stacking energy: -143.514
Base-Backbone interact. energy: -0.049
local terms energy: -128.131449
where:
bonds (distance) C4'-P energy: -22.726
bonds (distance) P-C4' energy: -13.635
flat angles C4'-P-C4' energy: -23.740
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -46.730
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -495.074089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.074089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.501671 (E_RNA)
where:
Base-Base interactions energy: -364.885
where: short stacking energy: -138.024
Base-Backbone interact. energy: 0.147
local terms energy: -131.062899
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -23.213
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -44.876
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -491.252265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.252265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.967109 (E_RNA)
where:
Base-Base interactions energy: -356.212
where: short stacking energy: -134.892
Base-Backbone interact. energy: 0.578
local terms energy: -136.333328
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -23.135
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -40.790
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: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -549.610091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.617933 (E_RNA)
where:
Base-Base interactions energy: -395.046
where: short stacking energy: -156.036
Base-Backbone interact. energy: 0.137
local terms energy: -155.708813
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -49.643
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: 2, replica: 3
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -563.384919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.779562 (E_RNA)
where:
Base-Base interactions energy: -409.010
where: short stacking energy: -161.793
Base-Backbone interact. energy: -0.468
local terms energy: -155.904547
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -27.033
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -538.037815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.037815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.381699 (E_RNA)
where:
Base-Base interactions energy: -378.492
where: short stacking energy: -147.268
Base-Backbone interact. energy: -0.010
local terms energy: -161.487562
where:
bonds (distance) C4'-P energy: -30.109
bonds (distance) P-C4' energy: -28.940
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -51.042
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -529.761479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.761479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.346384 (E_RNA)
where:
Base-Base interactions energy: -376.414
where: short stacking energy: -147.710
Base-Backbone interact. energy: -0.001
local terms energy: -153.931494
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -48.794
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: 5, replica: 6
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -523.503100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.503100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.963343 (E_RNA)
where:
Base-Base interactions energy: -368.896
where: short stacking energy: -141.473
Base-Backbone interact. energy: -0.077
local terms energy: -154.989888
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -35.544
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -45.358
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: 2
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -514.977957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.977957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.978399 (E_RNA)
where:
Base-Base interactions energy: -367.041
where: short stacking energy: -144.452
Base-Backbone interact. energy: -0.047
local terms energy: -148.890092
where:
bonds (distance) C4'-P energy: -20.342
bonds (distance) P-C4' energy: -31.261
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -43.287
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -494.755781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.755781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.542983 (E_RNA)
where:
Base-Base interactions energy: -361.052
where: short stacking energy: -132.737
Base-Backbone interact. energy: -0.001
local terms energy: -134.489283
where:
bonds (distance) C4'-P energy: -27.808
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -41.292
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: 1
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -499.020251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.020251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.327328 (E_RNA)
where:
Base-Base interactions energy: -362.135
where: short stacking energy: -137.753
Base-Backbone interact. energy: -0.355
local terms energy: -136.836775
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -43.520
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -481.251741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.251741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.130894 (E_RNA)
where:
Base-Base interactions energy: -356.586
where: short stacking energy: -130.273
Base-Backbone interact. energy: 0.195
local terms energy: -125.740480
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -21.835
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -482.610190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.610190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.996511 (E_RNA)
where:
Base-Base interactions energy: -358.348
where: short stacking energy: -137.258
Base-Backbone interact. energy: -0.240
local terms energy: -125.286333
where:
bonds (distance) C4'-P energy: -21.544
bonds (distance) P-C4' energy: -16.304
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -14.372
tors. eta vs tors. theta energy: -43.747
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -558.645871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.645871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.311685 (E_RNA)
where:
Base-Base interactions energy: -403.210
where: short stacking energy: -158.374
Base-Backbone interact. energy: 0.138
local terms energy: -156.240562
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -31.089
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -20.442
tors. eta vs tors. theta energy: -49.197
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: 2, replica: 8
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -535.768903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.768903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.998630 (E_RNA)
where:
Base-Base interactions energy: -387.992
where: short stacking energy: -150.806
Base-Backbone interact. energy: -0.468
local terms energy: -147.538770
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -27.180
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -45.633
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -537.668008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.668008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.303176 (E_RNA)
where:
Base-Base interactions energy: -385.962
where: short stacking energy: -146.193
Base-Backbone interact. energy: -0.044
local terms energy: -152.297271
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -19.929
tors. eta vs tors. theta energy: -46.550
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -528.770253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.770253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.176259 (E_RNA)
where:
Base-Base interactions energy: -373.219
where: short stacking energy: -147.772
Base-Backbone interact. energy: -0.005
local terms energy: -156.144726
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -47.232
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -523.606221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.606221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.169240 (E_RNA)
where:
Base-Base interactions energy: -374.721
where: short stacking energy: -148.566
Base-Backbone interact. energy: -0.010
local terms energy: -149.438255
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -45.874
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -517.520066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.520066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.139161 (E_RNA)
where:
Base-Base interactions energy: -366.532
where: short stacking energy: -141.022
Base-Backbone interact. energy: -0.094
local terms energy: -151.513383
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -47.644
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: 1
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -508.989721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.989721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.587576 (E_RNA)
where:
Base-Base interactions energy: -370.808
where: short stacking energy: -143.841
Base-Backbone interact. energy: -0.010
local terms energy: -138.769304
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -45.208
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -493.222184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.222184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.633392 (E_RNA)
where:
Base-Base interactions energy: -357.293
where: short stacking energy: -139.599
Base-Backbone interact. energy: 0.077
local terms energy: -136.416762
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -27.654
flat angles P-C4'-P energy: -21.807
tors. eta vs tors. theta energy: -42.803
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -499.214824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.214824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.332178 (E_RNA)
where:
Base-Base interactions energy: -373.929
where: short stacking energy: -142.010
Base-Backbone interact. energy: -0.018
local terms energy: -125.384915
where:
bonds (distance) C4'-P energy: -14.271
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -22.928
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -44.217
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: 10, replica: 5
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -477.024098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.024098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.329137 (E_RNA)
where:
Base-Base interactions energy: -344.905
where: short stacking energy: -133.114
Base-Backbone interact. energy: -0.070
local terms energy: -132.353867
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -19.587
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -39.130
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: 1, replica: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -564.882285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.882285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.020065 (E_RNA)
where:
Base-Base interactions energy: -407.380
where: short stacking energy: -160.086
Base-Backbone interact. energy: -0.007
local terms energy: -157.633146
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -537.743107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.743107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.098596 (E_RNA)
where:
Base-Base interactions energy: -379.661
where: short stacking energy: -147.917
Base-Backbone interact. energy: -0.033
local terms energy: -158.404838
where:
bonds (distance) C4'-P energy: -27.065
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -46.258
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -545.720263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.720263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.228154 (E_RNA)
where:
Base-Base interactions energy: -399.836
where: short stacking energy: -159.697
Base-Backbone interact. energy: -0.001
local terms energy: -146.391062
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -33.421
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -49.191
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: 2
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -521.750836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.750836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.955619 (E_RNA)
where:
Base-Base interactions energy: -373.339
where: short stacking energy: -146.565
Base-Backbone interact. energy: -0.008
local terms energy: -148.608334
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -43.352
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -529.912435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.912435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.718919 (E_RNA)
where:
Base-Base interactions energy: -380.989
where: short stacking energy: -145.026
Base-Backbone interact. energy: -0.592
local terms energy: -149.656199
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -19.723
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -506.370691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.370691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.861776 (E_RNA)
where:
Base-Base interactions energy: -367.528
where: short stacking energy: -132.875
Base-Backbone interact. energy: -0.071
local terms energy: -139.262974
where:
bonds (distance) C4'-P energy: -22.095
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -43.432
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -516.166918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.166918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.440834 (E_RNA)
where:
Base-Base interactions energy: -371.288
where: short stacking energy: -136.677
Base-Backbone interact. energy: -0.011
local terms energy: -145.142210
where:
bonds (distance) C4'-P energy: -30.384
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -43.141
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: 8, replica: 7
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -504.698437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.698437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.023556 (E_RNA)
where:
Base-Base interactions energy: -373.562
where: short stacking energy: -138.709
Base-Backbone interact. energy: -0.024
local terms energy: -131.437535
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -21.394
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -44.170
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -489.488501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.488501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.292615 (E_RNA)
where:
Base-Base interactions energy: -358.942
where: short stacking energy: -130.183
Base-Backbone interact. energy: 2.419
local terms energy: -133.769624
where:
bonds (distance) C4'-P energy: -18.824
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -23.199
flat angles P-C4'-P energy: -23.389
tors. eta vs tors. theta energy: -43.888
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -483.637132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.637132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.157756 (E_RNA)
where:
Base-Base interactions energy: -349.486
where: short stacking energy: -133.604
Base-Backbone interact. energy: -0.151
local terms energy: -134.709609
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -24.136
flat angles P-C4'-P energy: -17.611
tors. eta vs tors. theta energy: -42.573
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -560.450696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.450696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.888174 (E_RNA)
where:
Base-Base interactions energy: -398.874
where: short stacking energy: -161.538
Base-Backbone interact. energy: -0.002
local terms energy: -162.012601
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -50.516
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -541.788324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.788324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.405891 (E_RNA)
where:
Base-Base interactions energy: -385.404
where: short stacking energy: -149.568
Base-Backbone interact. energy: -0.005
local terms energy: -156.997664
where:
bonds (distance) C4'-P energy: -29.502
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -47.743
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: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -541.313066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.776870 (E_RNA)
where:
Base-Base interactions energy: -385.954
where: short stacking energy: -143.643
Base-Backbone interact. energy: -0.004
local terms energy: -156.835621
where:
bonds (distance) C4'-P energy: -32.108
bonds (distance) P-C4' energy: -25.217
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -45.756
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -525.220567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.220567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.439922 (E_RNA)
where:
Base-Base interactions energy: -369.816
where: short stacking energy: -139.043
Base-Backbone interact. energy: -0.704
local terms energy: -154.919107
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -45.045
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: 1
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -521.588196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.588196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.727849 (E_RNA)
where:
Base-Base interactions energy: -372.860
where: short stacking energy: -151.591
Base-Backbone interact. energy: -0.001
local terms energy: -148.867483
where:
bonds (distance) C4'-P energy: -20.384
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -31.208
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -48.655
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -500.048189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.048189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.403051 (E_RNA)
where:
Base-Base interactions energy: -361.426
where: short stacking energy: -137.077
Base-Backbone interact. energy: -0.021
local terms energy: -138.956112
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -23.322
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -45.601
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -517.623513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.623513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.990035 (E_RNA)
where:
Base-Base interactions energy: -377.970
where: short stacking energy: -148.831
Base-Backbone interact. energy: -0.088
local terms energy: -139.931457
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -25.683
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -45.425
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: 7
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -494.073234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.073234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.162011 (E_RNA)
where:
Base-Base interactions energy: -366.777
where: short stacking energy: -141.503
Base-Backbone interact. energy: -0.036
local terms energy: -127.348647
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -17.231
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -42.383
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -488.241064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.241064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.562249 (E_RNA)
where:
Base-Base interactions energy: -349.032
where: short stacking energy: -134.225
Base-Backbone interact. energy: -0.062
local terms energy: -139.468393
where:
bonds (distance) C4'-P energy: -20.868
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -22.165
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -42.436
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -461.026496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.026496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.381962 (E_RNA)
where:
Base-Base interactions energy: -333.575
where: short stacking energy: -128.537
Base-Backbone interact. energy: -0.092
local terms energy: -127.714276
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -41.112
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -561.303418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.303418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.529517 (E_RNA)
where:
Base-Base interactions energy: -397.668
where: short stacking energy: -158.227
Base-Backbone interact. energy: -0.294
local terms energy: -163.568218
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -51.435
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: 10
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -554.449626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.449626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.862264 (E_RNA)
where:
Base-Base interactions energy: -404.492
where: short stacking energy: -156.927
Base-Backbone interact. energy: -0.051
local terms energy: -151.506046
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -50.759
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -533.737570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.737570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.021914 (E_RNA)
where:
Base-Base interactions energy: -379.246
where: short stacking energy: -147.061
Base-Backbone interact. energy: -0.589
local terms energy: -154.211797
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -45.920
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -526.848505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.848505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.321278 (E_RNA)
where:
Base-Base interactions energy: -383.842
where: short stacking energy: -151.855
Base-Backbone interact. energy: -0.033
local terms energy: -143.445854
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -19.736
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -521.879784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.879784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.106532 (E_RNA)
where:
Base-Base interactions energy: -372.995
where: short stacking energy: -143.382
Base-Backbone interact. energy: -0.003
local terms energy: -149.107707
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -33.734
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -42.408
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: 273
Temperature: 1.150000
Total energy: -512.801059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.801059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.468527 (E_RNA)
where:
Base-Base interactions energy: -360.370
where: short stacking energy: -138.581
Base-Backbone interact. energy: -0.002
local terms energy: -153.096783
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -501.634296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.634296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.395849 (E_RNA)
where:
Base-Base interactions energy: -356.786
where: short stacking energy: -138.774
Base-Backbone interact. energy: -0.303
local terms energy: -145.307017
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -479.673514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.673514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.334524 (E_RNA)
where:
Base-Base interactions energy: -343.431
where: short stacking energy: -131.341
Base-Backbone interact. energy: -0.114
local terms energy: -136.789178
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -39.468
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: 9, replica: 7
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -483.573345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.573345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.998065 (E_RNA)
where:
Base-Base interactions energy: -357.772
where: short stacking energy: -132.704
Base-Backbone interact. energy: -0.015
local terms energy: -126.211964
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -21.407
flat angles C4'-P-C4' energy: -27.587
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -40.146
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: 10, replica: 5
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -483.790893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.790893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.399514 (E_RNA)
where:
Base-Base interactions energy: -352.368
where: short stacking energy: -132.888
Base-Backbone interact. energy: -0.301
local terms energy: -131.730956
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -22.992
flat angles C4'-P-C4' energy: -24.970
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -39.503
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: 1, replica: 10
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -570.966722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.353074 (E_RNA)
where:
Base-Base interactions energy: -402.804
where: short stacking energy: -158.130
Base-Backbone interact. energy: -0.280
local terms energy: -168.269116
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -31.544
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -50.191
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -556.742211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.742211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.956589 (E_RNA)
where:
Base-Base interactions energy: -397.538
where: short stacking energy: -155.514
Base-Backbone interact. energy: -0.001
local terms energy: -159.417140
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -47.833
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: 2
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -538.053952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.053952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.477481 (E_RNA)
where:
Base-Base interactions energy: -382.149
where: short stacking energy: -147.788
Base-Backbone interact. energy: -0.245
local terms energy: -156.082626
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -27.890
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -530.915951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.915951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.293972 (E_RNA)
where:
Base-Base interactions energy: -377.710
where: short stacking energy: -146.341
Base-Backbone interact. energy: -0.096
local terms energy: -153.934456
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -520.023461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.499034 (E_RNA)
where:
Base-Base interactions energy: -380.041
where: short stacking energy: -144.680
Base-Backbone interact. energy: -0.296
local terms energy: -140.161990
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -25.634
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -514.361854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.361854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.926953 (E_RNA)
where:
Base-Base interactions energy: -374.031
where: short stacking energy: -141.746
Base-Backbone interact. energy: -0.009
local terms energy: -140.886972
where:
bonds (distance) C4'-P energy: -13.656
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -44.048
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: 4
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -494.828447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.828447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.267428 (E_RNA)
where:
Base-Base interactions energy: -351.654
where: short stacking energy: -138.698
Base-Backbone interact. energy: -0.784
local terms energy: -143.829476
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -41.550
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -500.049677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.049677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.437179 (E_RNA)
where:
Base-Base interactions energy: -364.687
where: short stacking energy: -143.835
Base-Backbone interact. energy: -0.763
local terms energy: -134.986595
where:
bonds (distance) C4'-P energy: -20.496
bonds (distance) P-C4' energy: -25.100
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -498.106996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.106996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.720818 (E_RNA)
where:
Base-Base interactions energy: -368.555
where: short stacking energy: -143.662
Base-Backbone interact. energy: -0.011
local terms energy: -130.154078
where:
bonds (distance) C4'-P energy: -13.760
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -42.642
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -475.708433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.708433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.068993 (E_RNA)
where:
Base-Base interactions energy: -340.428
where: short stacking energy: -120.597
Base-Backbone interact. energy: -0.257
local terms energy: -135.383671
where:
bonds (distance) C4'-P energy: -20.607
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -44.513
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: 10
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -559.752644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.752644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.881728 (E_RNA)
where:
Base-Base interactions energy: -396.520
where: short stacking energy: -155.714
Base-Backbone interact. energy: -0.002
local terms energy: -163.360498
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -49.117
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: 275
Temperature: 0.950000
Total energy: -539.467146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.467146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.587386 (E_RNA)
where:
Base-Base interactions energy: -393.669
where: short stacking energy: -148.108
Base-Backbone interact. energy: -0.020
local terms energy: -145.898438
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -549.539114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.539114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.873050 (E_RNA)
where:
Base-Base interactions energy: -396.193
where: short stacking energy: -152.916
Base-Backbone interact. energy: -0.007
local terms energy: -153.843095
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -48.745
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -533.409345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.856990 (E_RNA)
where:
Base-Base interactions energy: -380.809
where: short stacking energy: -152.953
Base-Backbone interact. energy: -0.006
local terms energy: -153.042911
where:
bonds (distance) C4'-P energy: -31.804
bonds (distance) P-C4' energy: -21.837
flat angles C4'-P-C4' energy: -29.828
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -48.884
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: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -529.202470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.202470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.533667 (E_RNA)
where:
Base-Base interactions energy: -376.310
where: short stacking energy: -140.749
Base-Backbone interact. energy: -0.086
local terms energy: -153.137427
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -46.027
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: 1
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -525.572712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.572712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.293745 (E_RNA)
where:
Base-Base interactions energy: -383.661
where: short stacking energy: -149.396
Base-Backbone interact. energy: -0.322
local terms energy: -142.513788
where:
bonds (distance) C4'-P energy: -19.255
bonds (distance) P-C4' energy: -25.176
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -508.716139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.182898 (E_RNA)
where:
Base-Base interactions energy: -365.415
where: short stacking energy: -136.016
Base-Backbone interact. energy: -0.112
local terms energy: -143.655474
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -23.537
flat angles C4'-P-C4' energy: -28.003
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -40.721
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -522.516829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.516829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.626179 (E_RNA)
where:
Base-Base interactions energy: -382.165
where: short stacking energy: -145.802
Base-Backbone interact. energy: -0.017
local terms energy: -140.444667
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -44.911
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: 9, replica: 5
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -510.680181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.680181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.200213 (E_RNA)
where:
Base-Base interactions energy: -368.235
where: short stacking energy: -141.038
Base-Backbone interact. energy: -0.084
local terms energy: -142.881793
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -476.804498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.804498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.672987 (E_RNA)
where:
Base-Base interactions energy: -344.788
where: short stacking energy: -126.786
Base-Backbone interact. energy: -0.005
local terms energy: -132.880355
where:
bonds (distance) C4'-P energy: -22.851
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -23.971
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -39.567
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: 1, replica: 10
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -566.725824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.725824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.936161 (E_RNA)
where:
Base-Base interactions energy: -399.149
where: short stacking energy: -161.703
Base-Backbone interact. energy: -0.001
local terms energy: -167.786168
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -51.770
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: 2
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -549.967686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.967686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.407251 (E_RNA)
where:
Base-Base interactions energy: -391.178
where: short stacking energy: -153.352
Base-Backbone interact. energy: -0.001
local terms energy: -159.227328
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -26.119
tors. eta vs tors. theta energy: -49.842
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -535.657711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.657711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.033325 (E_RNA)
where:
Base-Base interactions energy: -389.050
where: short stacking energy: -150.623
Base-Backbone interact. energy: -0.341
local terms energy: -146.642391
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -25.581
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -45.619
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: 4, replica: 3
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -552.416287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.420632 (E_RNA)
where:
Base-Base interactions energy: -393.116
where: short stacking energy: -153.777
Base-Backbone interact. energy: -0.024
local terms energy: -160.280064
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -47.563
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -536.120867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.120867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.644575 (E_RNA)
where:
Base-Base interactions energy: -384.507
where: short stacking energy: -148.805
Base-Backbone interact. energy: -0.583
local terms energy: -151.803897
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -47.175
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -509.053461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.053461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.269310 (E_RNA)
where:
Base-Base interactions energy: -352.103
where: short stacking energy: -135.455
Base-Backbone interact. energy: -0.101
local terms energy: -157.069787
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -35.083
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -518.334342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.334342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.541657 (E_RNA)
where:
Base-Base interactions energy: -378.770
where: short stacking energy: -137.400
Base-Backbone interact. energy: -0.058
local terms energy: -140.049119
where:
bonds (distance) C4'-P energy: -20.248
bonds (distance) P-C4' energy: -26.011
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -40.522
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -514.134520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.437144 (E_RNA)
where:
Base-Base interactions energy: -362.279
where: short stacking energy: -140.404
Base-Backbone interact. energy: -0.688
local terms energy: -151.470654
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -27.015
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -494.380520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.380520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.686788 (E_RNA)
where:
Base-Base interactions energy: -368.225
where: short stacking energy: -139.770
Base-Backbone interact. energy: -0.395
local terms energy: -126.066501
where:
bonds (distance) C4'-P energy: -22.724
bonds (distance) P-C4' energy: -11.111
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -41.613
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -489.319326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.319326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.489293 (E_RNA)
where:
Base-Base interactions energy: -357.137
where: short stacking energy: -132.198
Base-Backbone interact. energy: -0.062
local terms energy: -134.181933
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -558.326276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.326276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.555523 (E_RNA)
where:
Base-Base interactions energy: -387.304
where: short stacking energy: -155.740
Base-Backbone interact. energy: -0.031
local terms energy: -171.220069
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -33.149
flat angles C4'-P-C4' energy: -35.455
flat angles P-C4'-P energy: -25.165
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -548.570297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.570297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.239638 (E_RNA)
where:
Base-Base interactions energy: -385.878
where: short stacking energy: -154.924
Base-Backbone interact. energy: -0.605
local terms energy: -162.757005
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -35.413
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -50.086
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: 3, replica: 6
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -535.198152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.198152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.596778 (E_RNA)
where:
Base-Base interactions energy: -386.669
where: short stacking energy: -154.895
Base-Backbone interact. energy: -0.069
local terms energy: -148.858726
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -531.852278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.852278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.210622 (E_RNA)
where:
Base-Base interactions energy: -384.098
where: short stacking energy: -145.527
Base-Backbone interact. energy: -0.150
local terms energy: -147.962272
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -27.153
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -43.495
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -542.271898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.271898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.500037 (E_RNA)
where:
Base-Base interactions energy: -392.874
where: short stacking energy: -152.926
Base-Backbone interact. energy: -0.020
local terms energy: -149.606249
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -511.412775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.412775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.833236 (E_RNA)
where:
Base-Base interactions energy: -361.668
where: short stacking energy: -142.479
Base-Backbone interact. energy: -0.287
local terms energy: -149.878110
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -45.457
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -516.319921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.685122 (E_RNA)
where:
Base-Base interactions energy: -374.301
where: short stacking energy: -144.000
Base-Backbone interact. energy: 0.920
local terms energy: -143.809841
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -44.413
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -514.745649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.745649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.111829 (E_RNA)
where:
Base-Base interactions energy: -362.952
where: short stacking energy: -148.180
Base-Backbone interact. energy: -0.128
local terms energy: -152.031296
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -24.348
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -44.586
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: 9, replica: 9
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -494.143834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.143834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.328493 (E_RNA)
where:
Base-Base interactions energy: -359.435
where: short stacking energy: -139.284
Base-Backbone interact. energy: -0.214
local terms energy: -134.808091
where:
bonds (distance) C4'-P energy: -20.783
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -25.873
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -42.501
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -483.123940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.123940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.502356 (E_RNA)
where:
Base-Base interactions energy: -354.339
where: short stacking energy: -133.115
Base-Backbone interact. energy: -0.428
local terms energy: -128.735624
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -20.948
flat angles P-C4'-P energy: -15.007
tors. eta vs tors. theta energy: -43.436
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: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -553.034666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.034666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.101027 (E_RNA)
where:
Base-Base interactions energy: -392.955
where: short stacking energy: -151.570
Base-Backbone interact. energy: -0.069
local terms energy: -160.077547
where:
bonds (distance) C4'-P energy: -31.034
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -35.468
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -45.281
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -544.861461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.861461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.031236 (E_RNA)
where:
Base-Base interactions energy: -390.316
where: short stacking energy: -153.450
Base-Backbone interact. energy: -0.001
local terms energy: -154.714545
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -539.746569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.746569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.913284 (E_RNA)
where:
Base-Base interactions energy: -383.776
where: short stacking energy: -146.136
Base-Backbone interact. energy: -0.046
local terms energy: -157.200788
where:
bonds (distance) C4'-P energy: -21.899
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -47.488
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -535.115427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.115427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.317871 (E_RNA)
where:
Base-Base interactions energy: -388.319
where: short stacking energy: -153.076
Base-Backbone interact. energy: -0.097
local terms energy: -150.545141
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -22.599
flat angles C4'-P-C4' energy: -27.233
flat angles P-C4'-P energy: -26.802
tors. eta vs tors. theta energy: -47.717
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -530.567584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.567584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.051880 (E_RNA)
where:
Base-Base interactions energy: -378.937
where: short stacking energy: -147.367
Base-Backbone interact. energy: -0.000
local terms energy: -152.114889
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -47.214
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -525.214024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.214024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.114419 (E_RNA)
where:
Base-Base interactions energy: -379.072
where: short stacking energy: -143.148
Base-Backbone interact. energy: -0.004
local terms energy: -147.037969
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -26.631
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -46.229
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: 7, replica: 5
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -511.374916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.374916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.477349 (E_RNA)
where:
Base-Base interactions energy: -367.359
where: short stacking energy: -137.158
Base-Backbone interact. energy: -0.027
local terms energy: -144.091128
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -38.777
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -485.508449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.508449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.304689 (E_RNA)
where:
Base-Base interactions energy: -351.710
where: short stacking energy: -127.095
Base-Backbone interact. energy: -0.759
local terms energy: -133.836616
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -26.703
flat angles P-C4'-P energy: -16.261
tors. eta vs tors. theta energy: -43.234
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -503.699655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.699655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.095207 (E_RNA)
where:
Base-Base interactions energy: -362.218
where: short stacking energy: -140.602
Base-Backbone interact. energy: -0.419
local terms energy: -141.458025
where:
bonds (distance) C4'-P energy: -19.370
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -44.574
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -473.086175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.086175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.281537 (E_RNA)
where:
Base-Base interactions energy: -349.875
where: short stacking energy: -138.174
Base-Backbone interact. energy: -0.010
local terms energy: -124.471029
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -13.676
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -540.515913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.515913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.746389 (E_RNA)
where:
Base-Base interactions energy: -380.306
where: short stacking energy: -143.970
Base-Backbone interact. energy: 0.069
local terms energy: -160.509085
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -43.617
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -548.871030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.871030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.029837 (E_RNA)
where:
Base-Base interactions energy: -390.497
where: short stacking energy: -150.258
Base-Backbone interact. energy: -0.025
local terms energy: -158.508349
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -47.969
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: 279
Temperature: 1.000000
Total energy: -541.457560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.457560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.057952 (E_RNA)
where:
Base-Base interactions energy: -381.230
where: short stacking energy: -147.556
Base-Backbone interact. energy: -0.125
local terms energy: -160.703539
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -34.328
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -46.769
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: 4, replica: 3
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -535.696221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.696221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.122462 (E_RNA)
where:
Base-Base interactions energy: -382.733
where: short stacking energy: -149.633
Base-Backbone interact. energy: -0.039
local terms energy: -153.350856
where:
bonds (distance) C4'-P energy: -21.348
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -47.947
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: 6
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -522.444866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.444866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.039427 (E_RNA)
where:
Base-Base interactions energy: -380.081
where: short stacking energy: -152.275
Base-Backbone interact. energy: -0.025
local terms energy: -143.723412
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -21.708
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -47.049
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -524.961297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.961297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.243117 (E_RNA)
where:
Base-Base interactions energy: -375.868
where: short stacking energy: -146.724
Base-Backbone interact. energy: -0.122
local terms energy: -149.252404
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -46.609
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: 279
Temperature: 1.200000
Total energy: -518.155576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.155576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.512727 (E_RNA)
where:
Base-Base interactions energy: -369.265
where: short stacking energy: -147.891
Base-Backbone interact. energy: -0.413
local terms energy: -148.834345
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -22.280
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -45.986
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -500.565620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.565620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.615383 (E_RNA)
where:
Base-Base interactions energy: -355.528
where: short stacking energy: -130.067
Base-Backbone interact. energy: -0.345
local terms energy: -145.741879
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -16.802
tors. eta vs tors. theta energy: -45.039
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: 9, replica: 8
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -466.115133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.115133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.530647 (E_RNA)
where:
Base-Base interactions energy: -340.488
where: short stacking energy: -120.790
Base-Backbone interact. energy: -0.205
local terms energy: -131.477432
where:
bonds (distance) C4'-P energy: -20.231
bonds (distance) P-C4' energy: -24.358
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -41.930
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.640 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -491.257905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.257905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.633482 (E_RNA)
where:
Base-Base interactions energy: -352.304
where: short stacking energy: -135.144
Base-Backbone interact. energy: -0.084
local terms energy: -139.245898
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -40.554
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: 1, replica: 1
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -556.206421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.206421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.582248 (E_RNA)
where:
Base-Base interactions energy: -397.386
where: short stacking energy: -158.465
Base-Backbone interact. energy: -0.001
local terms energy: -159.689853
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -35.506
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -551.653235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.653235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.828205 (E_RNA)
where:
Base-Base interactions energy: -391.716
where: short stacking energy: -151.934
Base-Backbone interact. energy: -0.212
local terms energy: -159.899526
where:
bonds (distance) C4'-P energy: -32.221
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -46.866
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -541.874042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.874042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.923092 (E_RNA)
where:
Base-Base interactions energy: -386.648
where: short stacking energy: -147.097
Base-Backbone interact. energy: -0.000
local terms energy: -155.275018
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -20.356
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -49.601
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -534.538613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.538613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.108247 (E_RNA)
where:
Base-Base interactions energy: -385.712
where: short stacking energy: -150.009
Base-Backbone interact. energy: -0.041
local terms energy: -149.355084
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -48.471
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: 4
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -526.708093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.708093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.961790 (E_RNA)
where:
Base-Base interactions energy: -375.757
where: short stacking energy: -148.215
Base-Backbone interact. energy: -0.014
local terms energy: -151.754739
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -26.622
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -519.176957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.176957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.490112 (E_RNA)
where:
Base-Base interactions energy: -359.088
where: short stacking energy: -141.067
Base-Backbone interact. energy: -0.095
local terms energy: -161.247081
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -32.490
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -46.184
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -513.237938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.237938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.790870 (E_RNA)
where:
Base-Base interactions energy: -362.155
where: short stacking energy: -139.222
Base-Backbone interact. energy: -0.067
local terms energy: -151.568730
where:
bonds (distance) C4'-P energy: -27.136
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -42.437
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: 5
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -510.334434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.334434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.482031 (E_RNA)
where:
Base-Base interactions energy: -363.346
where: short stacking energy: -144.282
Base-Backbone interact. energy: -0.053
local terms energy: -148.083244
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -43.825
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: 9, replica: 7
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -501.722426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.722426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.086626 (E_RNA)
where:
Base-Base interactions energy: -355.457
where: short stacking energy: -139.143
Base-Backbone interact. energy: 0.004
local terms energy: -146.933196
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -25.307
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -43.790
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -475.653127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.653127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.486348 (E_RNA)
where:
Base-Base interactions energy: -348.076
where: short stacking energy: -127.977
Base-Backbone interact. energy: -0.001
local terms energy: -131.062965
where:
bonds (distance) C4'-P energy: -13.055
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -23.592
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -42.571
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -560.715969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.715969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.830535 (E_RNA)
where:
Base-Base interactions energy: -398.642
where: short stacking energy: -156.683
Base-Backbone interact. energy: -0.007
local terms energy: -162.181477
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -47.179
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -559.864669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.864669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.082105 (E_RNA)
where:
Base-Base interactions energy: -400.777
where: short stacking energy: -161.431
Base-Backbone interact. energy: -0.044
local terms energy: -159.599201
where:
bonds (distance) C4'-P energy: -30.209
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -49.376
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -541.978008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.102122 (E_RNA)
where:
Base-Base interactions energy: -393.794
where: short stacking energy: -151.623
Base-Backbone interact. energy: -0.010
local terms energy: -148.297746
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -49.336
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: 4
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -534.465846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.465846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.527044 (E_RNA)
where:
Base-Base interactions energy: -386.866
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.151
local terms energy: -149.509966
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -27.923
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -48.075
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -535.482979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.482979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.382636 (E_RNA)
where:
Base-Base interactions energy: -379.871
where: short stacking energy: -148.095
Base-Backbone interact. energy: -0.006
local terms energy: -156.505383
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -44.785
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: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -516.493990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.493990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.966135 (E_RNA)
where:
Base-Base interactions energy: -367.635
where: short stacking energy: -140.835
Base-Backbone interact. energy: -0.101
local terms energy: -149.230609
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -45.672
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: 7, replica: 9
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -510.200948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.200948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.509082 (E_RNA)
where:
Base-Base interactions energy: -375.915
where: short stacking energy: -149.282
Base-Backbone interact. energy: -0.187
local terms energy: -134.407318
where:
bonds (distance) C4'-P energy: -16.237
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -25.346
flat angles P-C4'-P energy: -16.190
tors. eta vs tors. theta energy: -47.156
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: 7
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -515.444029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.444029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.979797 (E_RNA)
where:
Base-Base interactions energy: -370.897
where: short stacking energy: -145.594
Base-Backbone interact. energy: -0.042
local terms energy: -145.040616
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -41.845
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: 9, replica: 5
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -500.041074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.041074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.784587 (E_RNA)
where:
Base-Base interactions energy: -354.166
where: short stacking energy: -142.315
Base-Backbone interact. energy: -0.000
local terms energy: -146.617731
where:
bonds (distance) C4'-P energy: -19.399
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -49.547
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: 10, replica: 8
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -493.379610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.379610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.563246 (E_RNA)
where:
Base-Base interactions energy: -353.391
where: short stacking energy: -131.733
Base-Backbone interact. energy: -0.027
local terms energy: -142.604829
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -27.126
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -42.701
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -561.006335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.898678 (E_RNA)
where:
Base-Base interactions energy: -395.233
where: short stacking energy: -155.656
Base-Backbone interact. energy: -0.052
local terms energy: -166.613662
where:
bonds (distance) C4'-P energy: -28.249
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -36.462
flat angles P-C4'-P energy: -25.523
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -542.101481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.101481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.375491 (E_RNA)
where:
Base-Base interactions energy: -384.578
where: short stacking energy: -153.237
Base-Backbone interact. energy: -0.357
local terms energy: -157.841003
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.274 (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: 2
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -537.952067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.952067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.205991 (E_RNA)
where:
Base-Base interactions energy: -393.683
where: short stacking energy: -145.104
Base-Backbone interact. energy: -0.183
local terms energy: -144.339990
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -24.044
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -44.707
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -528.865859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.865859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.056669 (E_RNA)
where:
Base-Base interactions energy: -383.777
where: short stacking energy: -146.699
Base-Backbone interact. energy: -0.107
local terms energy: -146.172363
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -23.093
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -46.234
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: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -527.519205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.519205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.663513 (E_RNA)
where:
Base-Base interactions energy: -383.651
where: short stacking energy: -151.585
Base-Backbone interact. energy: -0.034
local terms energy: -143.979135
where:
bonds (distance) C4'-P energy: -19.783
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -47.676
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -521.435330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.435330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.350387 (E_RNA)
where:
Base-Base interactions energy: -379.377
where: short stacking energy: -142.640
Base-Backbone interact. energy: -0.002
local terms energy: -142.970522
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -24.085
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -45.071
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -524.653941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.653941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.051782 (E_RNA)
where:
Base-Base interactions energy: -373.782
where: short stacking energy: -145.545
Base-Backbone interact. energy: -0.003
local terms energy: -151.266791
where:
bonds (distance) C4'-P energy: -18.744
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -47.773
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: 282
Temperature: 1.250000
Total energy: -520.486507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.486507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.770001 (E_RNA)
where:
Base-Base interactions energy: -372.643
where: short stacking energy: -141.762
Base-Backbone interact. energy: -0.001
local terms energy: -148.379838
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -22.451
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -44.852
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -491.521710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.731380 (E_RNA)
where:
Base-Base interactions energy: -357.488
where: short stacking energy: -129.165
Base-Backbone interact. energy: -0.009
local terms energy: -135.199924
where:
bonds (distance) C4'-P energy: -22.710
bonds (distance) P-C4' energy: -25.390
flat angles C4'-P-C4' energy: -25.784
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -42.706
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -476.721577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.721577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.126904 (E_RNA)
where:
Base-Base interactions energy: -341.502
where: short stacking energy: -135.156
Base-Backbone interact. energy: -0.095
local terms energy: -139.453354
where:
bonds (distance) C4'-P energy: -28.156
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: -39.452
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -550.970137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.970137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.367529 (E_RNA)
where:
Base-Base interactions energy: -390.053
where: short stacking energy: -149.404
Base-Backbone interact. energy: -0.003
local terms energy: -161.311610
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -48.397
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -543.265849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.265849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.621181 (E_RNA)
where:
Base-Base interactions energy: -387.695
where: short stacking energy: -152.833
Base-Backbone interact. energy: -0.001
local terms energy: -155.924799
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -31.566
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -534.825109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.825109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.111398 (E_RNA)
where:
Base-Base interactions energy: -384.111
where: short stacking energy: -152.333
Base-Backbone interact. energy: -0.001
local terms energy: -151.000065
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -23.077
flat angles C4'-P-C4' energy: -34.416
flat angles P-C4'-P energy: -23.530
tors. eta vs tors. theta energy: -46.699
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -532.428555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.428555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.619903 (E_RNA)
where:
Base-Base interactions energy: -386.741
where: short stacking energy: -152.579
Base-Backbone interact. energy: -0.168
local terms energy: -145.710774
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -27.153
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -530.386309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.386309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.865680 (E_RNA)
where:
Base-Base interactions energy: -382.367
where: short stacking energy: -152.328
Base-Backbone interact. energy: -0.006
local terms energy: -149.735214
where:
bonds (distance) C4'-P energy: -20.595
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -47.557
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -524.594956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.594956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.357723 (E_RNA)
where:
Base-Base interactions energy: -387.268
where: short stacking energy: -148.830
Base-Backbone interact. energy: -0.000
local terms energy: -138.089310
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -49.690
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: 283
Temperature: 1.200000
Total energy: -522.669832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.890683 (E_RNA)
where:
Base-Base interactions energy: -377.797
where: short stacking energy: -142.307
Base-Backbone interact. energy: -0.078
local terms energy: -145.016071
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -19.261
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -46.931
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: 283
Temperature: 1.250000
Total energy: -497.030481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.030481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.237619 (E_RNA)
where:
Base-Base interactions energy: -362.016
where: short stacking energy: -126.479
Base-Backbone interact. energy: -0.076
local terms energy: -135.346085
where:
bonds (distance) C4'-P energy: -23.057
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -24.727
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -42.652
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -496.058087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.058087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.633139 (E_RNA)
where:
Base-Base interactions energy: -361.671
where: short stacking energy: -147.876
Base-Backbone interact. energy: -0.001
local terms energy: -135.323037
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -483.570990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.146271 (E_RNA)
where:
Base-Base interactions energy: -352.356
where: short stacking energy: -140.417
Base-Backbone interact. energy: -0.042
local terms energy: -131.747595
where:
bonds (distance) C4'-P energy: -21.455
bonds (distance) P-C4' energy: -24.531
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -45.207
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -547.618486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.618486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.702457 (E_RNA)
where:
Base-Base interactions energy: -390.548
where: short stacking energy: -150.592
Base-Backbone interact. energy: -0.001
local terms energy: -157.153541
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -21.818
tors. eta vs tors. theta energy: -50.260
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: 284
Temperature: 0.950000
Total energy: -553.167338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.167338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.507787 (E_RNA)
where:
Base-Base interactions energy: -401.111
where: short stacking energy: -156.162
Base-Backbone interact. energy: -0.042
local terms energy: -152.354146
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -47.780
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: 3, replica: 2
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -546.507354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.507354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.968179 (E_RNA)
where:
Base-Base interactions energy: -389.762
where: short stacking energy: -152.186
Base-Backbone interact. energy: -0.004
local terms energy: -157.202884
where:
bonds (distance) C4'-P energy: -23.433
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -46.311
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: 4, replica: 6
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -529.397659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.397659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.683482 (E_RNA)
where:
Base-Base interactions energy: -379.954
where: short stacking energy: -150.762
Base-Backbone interact. energy: -0.097
local terms energy: -149.979284
where:
bonds (distance) C4'-P energy: -22.874
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -533.998529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.998529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.140972 (E_RNA)
where:
Base-Base interactions energy: -377.850
where: short stacking energy: -140.993
Base-Backbone interact. energy: -0.007
local terms energy: -156.467735
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -44.278
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -510.656987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.656987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.009844 (E_RNA)
where:
Base-Base interactions energy: -371.293
where: short stacking energy: -143.934
Base-Backbone interact. energy: -0.038
local terms energy: -141.511761
where:
bonds (distance) C4'-P energy: -21.062
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -27.113
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -43.782
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -497.122013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.122013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.506993 (E_RNA)
where:
Base-Base interactions energy: -363.187
where: short stacking energy: -136.220
Base-Backbone interact. energy: -0.016
local terms energy: -134.303440
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -42.569
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: 7
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -516.430898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.430898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.864463 (E_RNA)
where:
Base-Base interactions energy: -376.740
where: short stacking energy: -141.255
Base-Backbone interact. energy: -0.039
local terms energy: -140.085903
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -43.968
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: 8
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -474.660255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.660255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.458116 (E_RNA)
where:
Base-Base interactions energy: -334.929
where: short stacking energy: -127.251
Base-Backbone interact. energy: -0.038
local terms energy: -140.490670
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -37.741
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: 10, replica: 5
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -481.228896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.228896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.981219 (E_RNA)
where:
Base-Base interactions energy: -343.570
where: short stacking energy: -128.527
Base-Backbone interact. energy: -0.099
local terms energy: -140.598679
where:
bonds (distance) C4'-P energy: -22.933
bonds (distance) P-C4' energy: -19.571
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -45.037
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -549.859424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.859424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.148962 (E_RNA)
where:
Base-Base interactions energy: -385.507
where: short stacking energy: -151.279
Base-Backbone interact. energy: 0.032
local terms energy: -164.674453
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -46.148
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: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -558.026996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.026996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.388082 (E_RNA)
where:
Base-Base interactions energy: -397.688
where: short stacking energy: -153.939
Base-Backbone interact. energy: -0.049
local terms energy: -160.651061
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -48.997
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: 3, replica: 1
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -551.814233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.814233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.199060 (E_RNA)
where:
Base-Base interactions energy: -395.397
where: short stacking energy: -157.628
Base-Backbone interact. energy: -0.002
local terms energy: -159.209685
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -26.562
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -49.880
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -536.540973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.540973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.461925 (E_RNA)
where:
Base-Base interactions energy: -386.009
where: short stacking energy: -148.585
Base-Backbone interact. energy: -0.005
local terms energy: -151.447045
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -23.486
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -46.736
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -523.877944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.877944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.993098 (E_RNA)
where:
Base-Base interactions energy: -383.479
where: short stacking energy: -145.786
Base-Backbone interact. energy: -0.074
local terms energy: -140.865102
where:
bonds (distance) C4'-P energy: -25.807
bonds (distance) P-C4' energy: -22.991
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -42.636
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -501.921906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.921906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.473330 (E_RNA)
where:
Base-Base interactions energy: -364.375
where: short stacking energy: -136.481
Base-Backbone interact. energy: -0.465
local terms energy: -138.574924
where:
bonds (distance) C4'-P energy: -13.356
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -41.705
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -512.192371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.891074 (E_RNA)
where:
Base-Base interactions energy: -372.898
where: short stacking energy: -142.477
Base-Backbone interact. energy: -0.249
local terms energy: -139.745057
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -42.773
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: 7
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -518.429444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.429444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.662607 (E_RNA)
where:
Base-Base interactions energy: -375.466
where: short stacking energy: -144.638
Base-Backbone interact. energy: -0.051
local terms energy: -143.145532
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -31.380
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -44.304
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -479.360860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.652142 (E_RNA)
where:
Base-Base interactions energy: -360.095
where: short stacking energy: -139.250
Base-Backbone interact. energy: 0.841
local terms energy: -120.537522
where:
bonds (distance) C4'-P energy: -11.919
bonds (distance) P-C4' energy: -18.096
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -42.040
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -490.247970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.247970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.544488 (E_RNA)
where:
Base-Base interactions energy: -357.322
where: short stacking energy: -132.666
Base-Backbone interact. energy: -0.011
local terms energy: -136.121898
where:
bonds (distance) C4'-P energy: -21.790
bonds (distance) P-C4' energy: -23.568
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -44.682
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -559.990655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.990655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.100222 (E_RNA)
where:
Base-Base interactions energy: -407.962
where: short stacking energy: -161.687
Base-Backbone interact. energy: -0.012
local terms energy: -152.126258
where:
bonds (distance) C4'-P energy: -21.737
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -51.384
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -552.266856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.266856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.654767 (E_RNA)
where:
Base-Base interactions energy: -391.283
where: short stacking energy: -157.013
Base-Backbone interact. energy: -0.238
local terms energy: -161.132965
where:
bonds (distance) C4'-P energy: -23.692
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -48.615
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: 286
Temperature: 1.000000
Total energy: -544.681749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.681749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.092906 (E_RNA)
where:
Base-Base interactions energy: -392.129
where: short stacking energy: -154.282
Base-Backbone interact. energy: -0.001
local terms energy: -153.000756
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -22.982
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -47.392
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -543.684637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.684637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.345708 (E_RNA)
where:
Base-Base interactions energy: -388.228
where: short stacking energy: -156.526
Base-Backbone interact. energy: -0.634
local terms energy: -155.483838
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -46.726
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: 5, replica: 4
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -527.599635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.599635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.979222 (E_RNA)
where:
Base-Base interactions energy: -381.936
where: short stacking energy: -148.539
Base-Backbone interact. energy: -0.476
local terms energy: -145.566850
where:
bonds (distance) C4'-P energy: -15.339
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -47.520
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -520.762930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.762930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.888726 (E_RNA)
where:
Base-Base interactions energy: -377.842
where: short stacking energy: -147.169
Base-Backbone interact. energy: -0.053
local terms energy: -142.994024
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -42.905
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -517.595569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.595569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.105101 (E_RNA)
where:
Base-Base interactions energy: -374.931
where: short stacking energy: -143.626
Base-Backbone interact. energy: -0.005
local terms energy: -143.169550
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -44.858
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: 9
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -511.554512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.554512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.865048 (E_RNA)
where:
Base-Base interactions energy: -367.897
where: short stacking energy: -140.567
Base-Backbone interact. energy: -0.965
local terms energy: -145.672108
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -44.405
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -495.138408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.138408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.268399 (E_RNA)
where:
Base-Base interactions energy: -350.569
where: short stacking energy: -137.359
Base-Backbone interact. energy: -0.003
local terms energy: -144.827490
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -26.539
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -44.325
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -483.121547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.121547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.551379 (E_RNA)
where:
Base-Base interactions energy: -360.960
where: short stacking energy: -133.858
Base-Backbone interact. energy: -0.020
local terms energy: -124.755172
where:
bonds (distance) C4'-P energy: -12.497
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -44.543
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -566.549581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.549581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.159386 (E_RNA)
where:
Base-Base interactions energy: -408.960
where: short stacking energy: -157.279
Base-Backbone interact. energy: -0.005
local terms energy: -158.194273
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -31.829
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -48.627
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: 3
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -551.108060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.108060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.264362 (E_RNA)
where:
Base-Base interactions energy: -388.746
where: short stacking energy: -148.374
Base-Backbone interact. energy: -0.587
local terms energy: -161.931183
where:
bonds (distance) C4'-P energy: -24.898
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -537.589041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.589041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.761548 (E_RNA)
where:
Base-Base interactions energy: -396.429
where: short stacking energy: -150.083
Base-Backbone interact. energy: -0.146
local terms energy: -141.499982
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -26.473
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -553.380336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.435321 (E_RNA)
where:
Base-Base interactions energy: -388.405
where: short stacking energy: -149.134
Base-Backbone interact. energy: -0.003
local terms energy: -165.972975
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -49.730
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -529.441036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.441036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.507017 (E_RNA)
where:
Base-Base interactions energy: -379.695
where: short stacking energy: -146.718
Base-Backbone interact. energy: -0.817
local terms energy: -148.994571
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -46.932
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -505.149683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.149683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.359194 (E_RNA)
where:
Base-Base interactions energy: -375.975
where: short stacking energy: -139.094
Base-Backbone interact. energy: 1.408
local terms energy: -130.792559
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -22.935
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -42.437
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -514.235034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.235034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.824179 (E_RNA)
where:
Base-Base interactions energy: -363.071
where: short stacking energy: -143.070
Base-Backbone interact. energy: -0.003
local terms energy: -151.749633
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -28.687
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -25.794
tors. eta vs tors. theta energy: -44.540
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: 8, replica: 5
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -504.963369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.963369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.439084 (E_RNA)
where:
Base-Base interactions energy: -369.973
where: short stacking energy: -146.722
Base-Backbone interact. energy: -1.066
local terms energy: -135.633890
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -26.400
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -43.702
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -491.377079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.377079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.551863 (E_RNA)
where:
Base-Base interactions energy: -364.775
where: short stacking energy: -136.091
Base-Backbone interact. energy: -0.003
local terms energy: -126.955663
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -24.026
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -42.493
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -473.195408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.195408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.494903 (E_RNA)
where:
Base-Base interactions energy: -351.304
where: short stacking energy: -130.565
Base-Backbone interact. energy: -0.029
local terms energy: -123.413311
where:
bonds (distance) C4'-P energy: -18.774
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -42.297
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -553.338140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.338140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.682640 (E_RNA)
where:
Base-Base interactions energy: -397.373
where: short stacking energy: -156.526
Base-Backbone interact. energy: -0.001
local terms energy: -156.308769
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -22.944
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -48.647
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: 2, replica: 2
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -560.309106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.309106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.388607 (E_RNA)
where:
Base-Base interactions energy: -394.315
where: short stacking energy: -150.798
Base-Backbone interact. energy: -0.001
local terms energy: -166.071922
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -36.682
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -46.064
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -549.594892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.594892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.953024 (E_RNA)
where:
Base-Base interactions energy: -390.065
where: short stacking energy: -151.543
Base-Backbone interact. energy: -0.124
local terms energy: -159.763166
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -23.859
tors. eta vs tors. theta energy: -48.346
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -529.260304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.260304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.703314 (E_RNA)
where:
Base-Base interactions energy: -387.292
where: short stacking energy: -141.947
Base-Backbone interact. energy: -0.057
local terms energy: -142.354296
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -24.414
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -44.074
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: 7
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -518.930475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.930475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.376782 (E_RNA)
where:
Base-Base interactions energy: -377.492
where: short stacking energy: -144.306
Base-Backbone interact. energy: -0.039
local terms energy: -141.846158
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -42.584
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -513.888940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.888940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.155989 (E_RNA)
where:
Base-Base interactions energy: -379.499
where: short stacking energy: -148.124
Base-Backbone interact. energy: -0.048
local terms energy: -135.916290
where:
bonds (distance) C4'-P energy: -23.549
bonds (distance) P-C4' energy: -24.177
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -518.765698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.765698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.124006 (E_RNA)
where:
Base-Base interactions energy: -388.871
where: short stacking energy: -145.879
Base-Backbone interact. energy: -0.042
local terms energy: -130.548382
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -19.561
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -43.223
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -522.250015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.250015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.703925 (E_RNA)
where:
Base-Base interactions energy: -380.553
where: short stacking energy: -145.639
Base-Backbone interact. energy: -0.002
local terms energy: -142.148753
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -43.091
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: 288
Temperature: 1.300000
Total energy: -477.436939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.436939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.934183 (E_RNA)
where:
Base-Base interactions energy: -349.008
where: short stacking energy: -126.864
Base-Backbone interact. energy: -1.166
local terms energy: -127.760192
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -25.933
flat angles C4'-P-C4' energy: -21.674
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -40.124
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: 10, replica: 8
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -464.977478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.977478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.702046 (E_RNA)
where:
Base-Base interactions energy: -343.622
where: short stacking energy: -126.514
Base-Backbone interact. energy: -0.462
local terms energy: -123.617808
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -15.259
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: -43.225
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -553.031134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.031134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.126910 (E_RNA)
where:
Base-Base interactions energy: -384.722
where: short stacking energy: -150.937
Base-Backbone interact. energy: -0.005
local terms energy: -168.399312
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -49.874
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -550.977195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.977195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.551756 (E_RNA)
where:
Base-Base interactions energy: -390.637
where: short stacking energy: -153.000
Base-Backbone interact. energy: -0.001
local terms energy: -160.913408
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -24.810
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -544.902529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.902529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.253059 (E_RNA)
where:
Base-Base interactions energy: -387.272
where: short stacking energy: -151.464
Base-Backbone interact. energy: -0.001
local terms energy: -157.980220
where:
bonds (distance) C4'-P energy: -24.573
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -46.293
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: 7
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -532.419661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.419661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.974213 (E_RNA)
where:
Base-Base interactions energy: -383.912
where: short stacking energy: -142.835
Base-Backbone interact. energy: -0.007
local terms energy: -150.055316
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -45.966
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -520.270378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.270378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.623469 (E_RNA)
where:
Base-Base interactions energy: -381.791
where: short stacking energy: -144.926
Base-Backbone interact. energy: -0.577
local terms energy: -138.255442
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -21.114
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -47.536
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: 6, replica: 5
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -521.351679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.351679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.685734 (E_RNA)
where:
Base-Base interactions energy: -364.295
where: short stacking energy: -134.358
Base-Backbone interact. energy: -0.008
local terms energy: -157.382174
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -25.794
tors. eta vs tors. theta energy: -47.008
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: 4
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -505.209307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.209307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.665310 (E_RNA)
where:
Base-Base interactions energy: -364.469
where: short stacking energy: -135.897
Base-Backbone interact. energy: -0.318
local terms energy: -140.878324
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -41.599
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -506.471862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.471862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.950746 (E_RNA)
where:
Base-Base interactions energy: -367.906
where: short stacking energy: -142.188
Base-Backbone interact. energy: -0.026
local terms energy: -139.018644
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -12.991
tors. eta vs tors. theta energy: -44.245
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: 9
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -504.527365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.527365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.205301 (E_RNA)
where:
Base-Base interactions energy: -359.326
where: short stacking energy: -137.978
Base-Backbone interact. energy: -0.082
local terms energy: -146.196053
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -45.178
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -482.822911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.822911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.025603 (E_RNA)
where:
Base-Base interactions energy: -350.015
where: short stacking energy: -136.627
Base-Backbone interact. energy: -0.845
local terms energy: -132.165811
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -42.747
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -556.531091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.531091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.613826 (E_RNA)
where:
Base-Base interactions energy: -397.408
where: short stacking energy: -160.220
Base-Backbone interact. energy: -0.005
local terms energy: -159.200461
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -46.657
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: 2, replica: 3
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -554.878516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.878516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.146774 (E_RNA)
where:
Base-Base interactions energy: -405.694
where: short stacking energy: -158.239
Base-Backbone interact. energy: -0.008
local terms energy: -149.444635
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -31.015
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -47.966
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: 290
Temperature: 1.000000
Total energy: -549.600910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.600910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.927178 (E_RNA)
where:
Base-Base interactions energy: -399.729
where: short stacking energy: -160.359
Base-Backbone interact. energy: -0.006
local terms energy: -150.191753
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -48.106
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -527.391244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.391244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.984899 (E_RNA)
where:
Base-Base interactions energy: -375.434
where: short stacking energy: -150.305
Base-Backbone interact. energy: -0.017
local terms energy: -152.534322
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -18.578
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -533.410670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.410670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.962536 (E_RNA)
where:
Base-Base interactions energy: -383.845
where: short stacking energy: -149.631
Base-Backbone interact. energy: -0.022
local terms energy: -150.582851
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -505.912345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.912345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.029049 (E_RNA)
where:
Base-Base interactions energy: -362.027
where: short stacking energy: -138.331
Base-Backbone interact. energy: -0.187
local terms energy: -144.815469
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: -46.807
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: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -513.895135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.895135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.239176 (E_RNA)
where:
Base-Base interactions energy: -362.206
where: short stacking energy: -136.658
Base-Backbone interact. energy: -0.003
local terms energy: -152.030661
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -45.756
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -501.072180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.072180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.453640 (E_RNA)
where:
Base-Base interactions energy: -353.100
where: short stacking energy: -137.201
Base-Backbone interact. energy: 0.769
local terms energy: -150.868475
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -45.245
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -497.092588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.092588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.343505 (E_RNA)
where:
Base-Base interactions energy: -352.195
where: short stacking energy: -135.460
Base-Backbone interact. energy: -0.011
local terms energy: -146.603134
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -43.198
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -494.598181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.598181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.290437 (E_RNA)
where:
Base-Base interactions energy: -356.374
where: short stacking energy: -130.281
Base-Backbone interact. energy: -0.022
local terms energy: -138.895034
where:
bonds (distance) C4'-P energy: -29.738
bonds (distance) P-C4' energy: -21.816
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -44.438
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -560.003227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.003227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.756349 (E_RNA)
where:
Base-Base interactions energy: -397.307
where: short stacking energy: -155.464
Base-Backbone interact. energy: -0.001
local terms energy: -163.677570
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -25.323
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -555.175454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.175454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.602692 (E_RNA)
where:
Base-Base interactions energy: -394.532
where: short stacking energy: -154.781
Base-Backbone interact. energy: -0.153
local terms energy: -160.917443
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -546.944587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.944587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.144876 (E_RNA)
where:
Base-Base interactions energy: -390.255
where: short stacking energy: -156.482
Base-Backbone interact. energy: -0.002
local terms energy: -156.888317
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -48.029
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: 4, replica: 5
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -537.762854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.762854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.682146 (E_RNA)
where:
Base-Base interactions energy: -390.266
where: short stacking energy: -154.696
Base-Backbone interact. energy: -0.002
local terms energy: -149.467012
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -49.607
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -523.461155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.461155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.159813 (E_RNA)
where:
Base-Base interactions energy: -374.624
where: short stacking energy: -147.844
Base-Backbone interact. energy: -0.365
local terms energy: -149.484406
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -16.228
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -49.835
Dist. restrs. and SS energy: 0.699 (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: 6
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -519.336007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.822297 (E_RNA)
where:
Base-Base interactions energy: -372.279
where: short stacking energy: -148.899
Base-Backbone interact. energy: -0.003
local terms energy: -147.540496
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -46.693
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: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -506.438401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.438401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.880808 (E_RNA)
where:
Base-Base interactions energy: -374.342
where: short stacking energy: -143.385
Base-Backbone interact. energy: -0.384
local terms energy: -132.154084
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -21.748
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -500.070987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.070987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.527724 (E_RNA)
where:
Base-Base interactions energy: -363.912
where: short stacking energy: -146.110
Base-Backbone interact. energy: -0.368
local terms energy: -136.247233
where:
bonds (distance) C4'-P energy: -19.601
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -46.071
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -483.781685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.781685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.150867 (E_RNA)
where:
Base-Base interactions energy: -346.876
where: short stacking energy: -130.278
Base-Backbone interact. energy: -0.141
local terms energy: -139.612309
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -38.668
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -488.971841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.971841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.348027 (E_RNA)
where:
Base-Base interactions energy: -361.245
where: short stacking energy: -137.736
Base-Backbone interact. energy: -0.303
local terms energy: -127.800121
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -25.053
flat angles P-C4'-P energy: -11.816
tors. eta vs tors. theta energy: -42.626
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: 1, replica: 10
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -573.799940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.799940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.483275 (E_RNA)
where:
Base-Base interactions energy: -402.102
where: short stacking energy: -156.701
Base-Backbone interact. energy: -0.000
local terms energy: -172.380861
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -33.625
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -28.908
tors. eta vs tors. theta energy: -48.202
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: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -550.707287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.707287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.484427 (E_RNA)
where:
Base-Base interactions energy: -386.486
where: short stacking energy: -149.555
Base-Backbone interact. energy: -0.004
local terms energy: -164.994610
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -27.760
tors. eta vs tors. theta energy: -47.808
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: 5
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -547.034417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.034417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.397688 (E_RNA)
where:
Base-Base interactions energy: -387.692
where: short stacking energy: -152.962
Base-Backbone interact. energy: -0.000
local terms energy: -159.704880
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -36.263
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -541.497040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.497040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.720646 (E_RNA)
where:
Base-Base interactions energy: -387.423
where: short stacking energy: -147.514
Base-Backbone interact. energy: -0.414
local terms energy: -153.882905
where:
bonds (distance) C4'-P energy: -31.186
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -525.079926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.079926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.632236 (E_RNA)
where:
Base-Base interactions energy: -385.216
where: short stacking energy: -150.961
Base-Backbone interact. energy: -0.003
local terms energy: -140.412788
where:
bonds (distance) C4'-P energy: -22.462
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -43.861
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -523.984622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.984622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.316442 (E_RNA)
where:
Base-Base interactions energy: -375.229
where: short stacking energy: -144.676
Base-Backbone interact. energy: -0.008
local terms energy: -149.685775
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -45.722
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -514.629062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.629062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.418778 (E_RNA)
where:
Base-Base interactions energy: -373.978
where: short stacking energy: -144.323
Base-Backbone interact. energy: 0.926
local terms energy: -142.367055
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -42.109
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -500.055586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.055586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.387917 (E_RNA)
where:
Base-Base interactions energy: -360.049
where: short stacking energy: -133.105
Base-Backbone interact. energy: -0.343
local terms energy: -139.995092
where:
bonds (distance) C4'-P energy: -19.343
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -482.770327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.770327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.901560 (E_RNA)
where:
Base-Base interactions energy: -347.447
where: short stacking energy: -128.024
Base-Backbone interact. energy: -0.104
local terms energy: -135.500022
where:
bonds (distance) C4'-P energy: -19.152
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -25.745
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -43.917
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -488.449643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.449643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.724142 (E_RNA)
where:
Base-Base interactions energy: -360.320
where: short stacking energy: -136.236
Base-Backbone interact. energy: -0.324
local terms energy: -128.717803
where:
bonds (distance) C4'-P energy: -14.229
bonds (distance) P-C4' energy: -21.913
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -42.059
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -561.355379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.355379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.965652 (E_RNA)
where:
Base-Base interactions energy: -399.454
where: short stacking energy: -155.184
Base-Backbone interact. energy: 1.780
local terms energy: -164.291003
where:
bonds (distance) C4'-P energy: -21.431
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -26.364
tors. eta vs tors. theta energy: -50.238
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: 5
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -544.979745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.203739 (E_RNA)
where:
Base-Base interactions energy: -388.463
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.002
local terms energy: -156.750010
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -539.610380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.610380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.341839 (E_RNA)
where:
Base-Base interactions energy: -390.954
where: short stacking energy: -151.273
Base-Backbone interact. energy: -0.001
local terms energy: -149.386842
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -49.462
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: 4, replica: 6
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -528.018234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.018234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.044343 (E_RNA)
where:
Base-Base interactions energy: -378.297
where: short stacking energy: -150.418
Base-Backbone interact. energy: -0.020
local terms energy: -149.727421
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -44.574
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: 5, replica: 3
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -532.556258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.556258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.748265 (E_RNA)
where:
Base-Base interactions energy: -374.700
where: short stacking energy: -144.589
Base-Backbone interact. energy: -0.001
local terms energy: -158.047703
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -45.366
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: 293
Temperature: 1.150000
Total energy: -508.039776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.039776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.329594 (E_RNA)
where:
Base-Base interactions energy: -358.945
where: short stacking energy: -138.764
Base-Backbone interact. energy: -0.119
local terms energy: -149.266507
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -47.373
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -508.235065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.235065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.442993 (E_RNA)
where:
Base-Base interactions energy: -366.596
where: short stacking energy: -136.079
Base-Backbone interact. energy: -0.006
local terms energy: -141.841949
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -27.777
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -43.987
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -494.693065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.693065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.149127 (E_RNA)
where:
Base-Base interactions energy: -365.860
where: short stacking energy: -145.651
Base-Backbone interact. energy: -0.238
local terms energy: -129.051084
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -24.831
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -46.623
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: 1
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -499.656849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.656849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.963189 (E_RNA)
where:
Base-Base interactions energy: -350.574
where: short stacking energy: -140.512
Base-Backbone interact. energy: 2.483
local terms energy: -151.872891
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -16.351
tors. eta vs tors. theta energy: -46.732
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -496.948442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.948442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.458684 (E_RNA)
where:
Base-Base interactions energy: -360.941
where: short stacking energy: -129.797
Base-Backbone interact. energy: -0.018
local terms energy: -137.499516
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -44.678
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -559.297236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.297236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.822682 (E_RNA)
where:
Base-Base interactions energy: -396.371
where: short stacking energy: -159.379
Base-Backbone interact. energy: -0.003
local terms energy: -164.929193
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -49.790
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -561.200657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.200657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.812130 (E_RNA)
where:
Base-Base interactions energy: -391.796
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.042
local terms energy: -170.468502
where:
bonds (distance) C4'-P energy: -31.624
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -549.444026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.444026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.820924 (E_RNA)
where:
Base-Base interactions energy: -387.827
where: short stacking energy: -148.733
Base-Backbone interact. energy: -0.005
local terms energy: -161.989173
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -48.285
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: 6
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -538.419659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.419659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.882126 (E_RNA)
where:
Base-Base interactions energy: -390.703
where: short stacking energy: -151.838
Base-Backbone interact. energy: -0.002
local terms energy: -148.177678
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -23.948
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -529.789441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.789441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.153757 (E_RNA)
where:
Base-Base interactions energy: -382.170
where: short stacking energy: -148.242
Base-Backbone interact. energy: -0.005
local terms energy: -147.979163
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -45.196
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: 3
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -523.785329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.785329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.544412 (E_RNA)
where:
Base-Base interactions energy: -379.507
where: short stacking energy: -147.655
Base-Backbone interact. energy: -0.002
local terms energy: -145.911907
where:
bonds (distance) C4'-P energy: -18.886
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -45.886
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -508.284311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.284311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.483065 (E_RNA)
where:
Base-Base interactions energy: -385.240
where: short stacking energy: -144.103
Base-Backbone interact. energy: 0.140
local terms energy: -124.920920
where:
bonds (distance) C4'-P energy: -19.671
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -25.964
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -47.399
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -504.819250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.819250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.924983 (E_RNA)
where:
Base-Base interactions energy: -372.709
where: short stacking energy: -138.129
Base-Backbone interact. energy: -0.649
local terms energy: -131.567004
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -44.270
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: 9, replica: 4
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -501.563344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.563344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.842493 (E_RNA)
where:
Base-Base interactions energy: -356.711
where: short stacking energy: -129.798
Base-Backbone interact. energy: -0.588
local terms energy: -144.543578
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -44.181
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -486.635339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.635339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.818404 (E_RNA)
where:
Base-Base interactions energy: -344.811
where: short stacking energy: -130.705
Base-Backbone interact. energy: 0.044
local terms energy: -143.386669
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -25.958
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -552.758768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.758768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.979083 (E_RNA)
where:
Base-Base interactions energy: -392.058
where: short stacking energy: -155.049
Base-Backbone interact. energy: -0.123
local terms energy: -161.561929
where:
bonds (distance) C4'-P energy: -24.788
bonds (distance) P-C4' energy: -34.063
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -49.115
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -550.828590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.828590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.194094 (E_RNA)
where:
Base-Base interactions energy: -394.761
where: short stacking energy: -156.225
Base-Backbone interact. energy: -0.045
local terms energy: -156.387441
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -50.625
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: 10
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -547.833132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.833132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.936253 (E_RNA)
where:
Base-Base interactions energy: -390.708
where: short stacking energy: -152.551
Base-Backbone interact. energy: -0.032
local terms energy: -157.196449
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -538.749135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.749135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.166204 (E_RNA)
where:
Base-Base interactions energy: -381.952
where: short stacking energy: -140.905
Base-Backbone interact. energy: -0.001
local terms energy: -157.212826
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -36.160
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -49.372
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -527.203745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.203745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.262459 (E_RNA)
where:
Base-Base interactions energy: -384.683
where: short stacking energy: -147.349
Base-Backbone interact. energy: -0.001
local terms energy: -142.577745
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -25.034
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -47.448
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: 6, replica: 9
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -520.163586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.163586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.360784 (E_RNA)
where:
Base-Base interactions energy: -377.720
where: short stacking energy: -143.042
Base-Backbone interact. energy: -0.012
local terms energy: -143.318411
where:
bonds (distance) C4'-P energy: -20.033
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -46.625
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -494.569524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.569524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.900678 (E_RNA)
where:
Base-Base interactions energy: -360.396
where: short stacking energy: -133.929
Base-Backbone interact. energy: -0.160
local terms energy: -134.344589
where:
bonds (distance) C4'-P energy: -21.253
bonds (distance) P-C4' energy: -21.319
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -43.580
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: 295
Temperature: 1.250000
Total energy: -516.132266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.132266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.160113 (E_RNA)
where:
Base-Base interactions energy: -368.145
where: short stacking energy: -136.034
Base-Backbone interact. energy: -0.009
local terms energy: -148.006428
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -41.689
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: 9, replica: 7
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -507.471073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.471073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.674568 (E_RNA)
where:
Base-Base interactions energy: -364.976
where: short stacking energy: -138.384
Base-Backbone interact. energy: -0.291
local terms energy: -142.407832
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -26.957
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -47.252
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -488.676791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.676791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.460292 (E_RNA)
where:
Base-Base interactions energy: -365.851
where: short stacking energy: -137.336
Base-Backbone interact. energy: -0.222
local terms energy: -123.387247
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -24.297
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -39.300
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: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -556.813171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.813171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.557731 (E_RNA)
where:
Base-Base interactions energy: -391.184
where: short stacking energy: -153.462
Base-Backbone interact. energy: -0.003
local terms energy: -166.370970
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -50.455
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: 2, replica: 2
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -559.292024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.292024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.383198 (E_RNA)
where:
Base-Base interactions energy: -398.606
where: short stacking energy: -154.954
Base-Backbone interact. energy: -0.002
local terms energy: -160.775342
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -49.970
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -545.716203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.716203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.827502 (E_RNA)
where:
Base-Base interactions energy: -390.552
where: short stacking energy: -157.385
Base-Backbone interact. energy: -0.007
local terms energy: -155.350392
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -49.550
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -536.868586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.868586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.011362 (E_RNA)
where:
Base-Base interactions energy: -382.364
where: short stacking energy: -149.912
Base-Backbone interact. energy: -0.006
local terms energy: -154.776244
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -30.337
flat angles P-C4'-P energy: -18.319
tors. eta vs tors. theta energy: -47.721
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -516.111079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.111079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.333371 (E_RNA)
where:
Base-Base interactions energy: -370.591
where: short stacking energy: -144.538
Base-Backbone interact. energy: -0.480
local terms energy: -145.261974
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -43.469
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: 6
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -516.356372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.356372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.085987 (E_RNA)
where:
Base-Base interactions energy: -367.780
where: short stacking energy: -142.625
Base-Backbone interact. energy: -0.002
local terms energy: -149.304150
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -48.423
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -499.870566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.870566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.090623 (E_RNA)
where:
Base-Base interactions energy: -352.648
where: short stacking energy: -133.548
Base-Backbone interact. energy: -0.013
local terms energy: -147.429225
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -45.274
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -490.576835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.576835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.025812 (E_RNA)
where:
Base-Base interactions energy: -347.041
where: short stacking energy: -127.237
Base-Backbone interact. energy: -0.596
local terms energy: -143.388234
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -23.248
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -44.423
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -480.804676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.804676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.195454 (E_RNA)
where:
Base-Base interactions energy: -342.112
where: short stacking energy: -127.637
Base-Backbone interact. energy: -0.015
local terms energy: -139.068036
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -45.279
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -497.038618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.038618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.386833 (E_RNA)
where:
Base-Base interactions energy: -362.889
where: short stacking energy: -140.045
Base-Backbone interact. energy: 0.348
local terms energy: -135.631125
where:
bonds (distance) C4'-P energy: -14.474
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -555.145556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.145556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.225020 (E_RNA)
where:
Base-Base interactions energy: -397.434
where: short stacking energy: -150.264
Base-Backbone interact. energy: 0.300
local terms energy: -158.091329
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -555.585864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.585864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.006513 (E_RNA)
where:
Base-Base interactions energy: -401.827
where: short stacking energy: -159.002
Base-Backbone interact. energy: -0.898
local terms energy: -153.281877
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -47.345
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: 2
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -554.488598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.488598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.799707 (E_RNA)
where:
Base-Base interactions energy: -393.657
where: short stacking energy: -156.514
Base-Backbone interact. energy: -0.002
local terms energy: -161.140819
where:
bonds (distance) C4'-P energy: -29.628
bonds (distance) P-C4' energy: -23.045
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -26.457
tors. eta vs tors. theta energy: -49.743
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -526.429436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.429436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.029538 (E_RNA)
where:
Base-Base interactions energy: -381.103
where: short stacking energy: -145.753
Base-Backbone interact. energy: -0.015
local terms energy: -145.911181
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -45.013
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: 10
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -532.992428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.992428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.362644 (E_RNA)
where:
Base-Base interactions energy: -383.169
where: short stacking energy: -153.566
Base-Backbone interact. energy: -0.001
local terms energy: -152.438927
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -24.943
tors. eta vs tors. theta energy: -48.277
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -527.241231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.241231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.758048 (E_RNA)
where:
Base-Base interactions energy: -376.480
where: short stacking energy: -140.612
Base-Backbone interact. energy: -0.004
local terms energy: -151.273507
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -29.712
flat angles C4'-P-C4' energy: -28.088
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -49.382
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -514.721219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.721219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.837142 (E_RNA)
where:
Base-Base interactions energy: -364.145
where: short stacking energy: -139.858
Base-Backbone interact. energy: -0.000
local terms energy: -151.691485
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -31.849
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -44.391
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: 8, replica: 1
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -509.354566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.354566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.057343 (E_RNA)
where:
Base-Base interactions energy: -359.112
where: short stacking energy: -133.664
Base-Backbone interact. energy: -0.004
local terms energy: -150.941940
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -44.442
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: 9, replica: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -504.514048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.514048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.203784 (E_RNA)
where:
Base-Base interactions energy: -363.523
where: short stacking energy: -137.626
Base-Backbone interact. energy: -0.003
local terms energy: -144.922964
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -22.477
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -41.532
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -495.676548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.676548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.892056 (E_RNA)
where:
Base-Base interactions energy: -359.618
where: short stacking energy: -133.712
Base-Backbone interact. energy: -0.156
local terms energy: -136.118330
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -44.210
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: 1, replica: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -557.799498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.799498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.000679 (E_RNA)
where:
Base-Base interactions energy: -399.366
where: short stacking energy: -157.596
Base-Backbone interact. energy: -0.214
local terms energy: -159.297517
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -556.169998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.169998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.502136 (E_RNA)
where:
Base-Base interactions energy: -394.261
where: short stacking energy: -156.419
Base-Backbone interact. energy: -0.000
local terms energy: -162.241187
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -45.695
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -544.517608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.517608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.405501 (E_RNA)
where:
Base-Base interactions energy: -388.234
where: short stacking energy: -149.182
Base-Backbone interact. energy: -0.002
local terms energy: -157.169580
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -47.065
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: 4, replica: 9
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -548.528275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.528275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.859698 (E_RNA)
where:
Base-Base interactions energy: -385.820
where: short stacking energy: -152.743
Base-Backbone interact. energy: -0.577
local terms energy: -162.462074
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -528.491082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.491082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.828961 (E_RNA)
where:
Base-Base interactions energy: -381.362
where: short stacking energy: -149.731
Base-Backbone interact. energy: -0.090
local terms energy: -147.377454
where:
bonds (distance) C4'-P energy: -14.917
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -21.169
tors. eta vs tors. theta energy: -46.659
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: 10
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -525.363841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.363841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.969615 (E_RNA)
where:
Base-Base interactions energy: -375.621
where: short stacking energy: -144.168
Base-Backbone interact. energy: -0.003
local terms energy: -150.345181
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -519.264433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.264433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.535078 (E_RNA)
where:
Base-Base interactions energy: -369.950
where: short stacking energy: -144.940
Base-Backbone interact. energy: -0.036
local terms energy: -150.208044
where:
bonds (distance) C4'-P energy: -27.007
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -44.996
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -503.063636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.063636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.267225 (E_RNA)
where:
Base-Base interactions energy: -365.569
where: short stacking energy: -135.619
Base-Backbone interact. energy: 2.183
local terms energy: -139.881724
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -40.590
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -509.195262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.565533 (E_RNA)
where:
Base-Base interactions energy: -370.675
where: short stacking energy: -138.124
Base-Backbone interact. energy: -0.197
local terms energy: -138.693798
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -22.364
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -44.806
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -489.675838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.675838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.140503 (E_RNA)
where:
Base-Base interactions energy: -361.960
where: short stacking energy: -136.455
Base-Backbone interact. energy: 1.081
local terms energy: -129.261408
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -24.414
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -41.423
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -555.009782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.009782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.255749 (E_RNA)
where:
Base-Base interactions energy: -393.586
where: short stacking energy: -160.724
Base-Backbone interact. energy: -0.003
local terms energy: -163.438120
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -28.686
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -49.658
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -541.184611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.184611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.671846 (E_RNA)
where:
Base-Base interactions energy: -386.109
where: short stacking energy: -147.701
Base-Backbone interact. energy: -0.281
local terms energy: -155.282233
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -25.365
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -45.975
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: 3, replica: 8
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -546.341457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.341457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.277866 (E_RNA)
where:
Base-Base interactions energy: -385.743
where: short stacking energy: -146.487
Base-Backbone interact. energy: -0.003
local terms energy: -161.532093
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -47.497
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: 4
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -544.532751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.532751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.436531 (E_RNA)
where:
Base-Base interactions energy: -390.135
where: short stacking energy: -155.989
Base-Backbone interact. energy: -0.052
local terms energy: -155.250084
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -32.496
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -49.811
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -516.298088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.298088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.698939 (E_RNA)
where:
Base-Base interactions energy: -369.072
where: short stacking energy: -142.579
Base-Backbone interact. energy: -0.013
local terms energy: -147.613532
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -42.721
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -524.123481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.123481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.301192 (E_RNA)
where:
Base-Base interactions energy: -375.976
where: short stacking energy: -144.365
Base-Backbone interact. energy: -0.001
local terms energy: -148.324241
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -25.603
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -47.105
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -516.756349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.756349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.431888 (E_RNA)
where:
Base-Base interactions energy: -371.031
where: short stacking energy: -142.339
Base-Backbone interact. energy: 0.231
local terms energy: -148.488019
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -48.910
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -513.464734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.464734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.592068 (E_RNA)
where:
Base-Base interactions energy: -362.671
where: short stacking energy: -138.202
Base-Backbone interact. energy: -0.291
local terms energy: -150.630327
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -44.591
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: 6
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -486.738090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.738090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.621282 (E_RNA)
where:
Base-Base interactions energy: -357.357
where: short stacking energy: -142.702
Base-Backbone interact. energy: -0.096
local terms energy: -132.373785
where:
bonds (distance) C4'-P energy: -20.198
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -19.964
tors. eta vs tors. theta energy: -40.822
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -482.669712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.669712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.496913 (E_RNA)
where:
Base-Base interactions energy: -359.620
where: short stacking energy: -135.918
Base-Backbone interact. energy: 1.134
local terms energy: -125.011026
where:
bonds (distance) C4'-P energy: -20.922
bonds (distance) P-C4' energy: -23.012
flat angles C4'-P-C4' energy: -24.256
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -40.482
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: 1, replica: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -559.188230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.188230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.516235 (E_RNA)
where:
Base-Base interactions energy: -398.045
where: short stacking energy: -161.765
Base-Backbone interact. energy: -0.451
local terms energy: -161.109280
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -34.508
flat angles P-C4'-P energy: -26.097
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -559.600860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.600860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.712634 (E_RNA)
where:
Base-Base interactions energy: -400.399
where: short stacking energy: -156.005
Base-Backbone interact. energy: -0.044
local terms energy: -159.269470
where:
bonds (distance) C4'-P energy: -22.680
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -34.076
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -48.984
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -545.221434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.221434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.524300 (E_RNA)
where:
Base-Base interactions energy: -387.873
where: short stacking energy: -148.310
Base-Backbone interact. energy: -0.728
local terms energy: -156.922569
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -530.536697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.536697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.699298 (E_RNA)
where:
Base-Base interactions energy: -376.425
where: short stacking energy: -142.905
Base-Backbone interact. energy: -0.001
local terms energy: -154.561734
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -527.075330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.075330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.628893 (E_RNA)
where:
Base-Base interactions energy: -379.772
where: short stacking energy: -146.041
Base-Backbone interact. energy: -0.035
local terms energy: -147.842098
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -29.569
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -44.221
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -533.303573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.303573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.613067 (E_RNA)
where:
Base-Base interactions energy: -382.770
where: short stacking energy: -150.932
Base-Backbone interact. energy: 0.689
local terms energy: -151.531654
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -24.709
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -526.375595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.375595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.774413 (E_RNA)
where:
Base-Base interactions energy: -369.975
where: short stacking energy: -141.589
Base-Backbone interact. energy: -0.305
local terms energy: -156.494446
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -27.750
tors. eta vs tors. theta energy: -48.346
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: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -506.502939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.502939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.659081 (E_RNA)
where:
Base-Base interactions energy: -368.789
where: short stacking energy: -138.722
Base-Backbone interact. energy: -0.005
local terms energy: -137.864791
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: -44.980
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -492.315149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.315149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.655514 (E_RNA)
where:
Base-Base interactions energy: -345.713
where: short stacking energy: -135.926
Base-Backbone interact. energy: -0.021
local terms energy: -147.920884
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -41.119
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -485.619877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.619877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.005787 (E_RNA)
where:
Base-Base interactions energy: -353.534
where: short stacking energy: -139.175
Base-Backbone interact. energy: -0.009
local terms energy: -134.050386
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -43.083
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -557.986326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.986326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.154255 (E_RNA)
where:
Base-Base interactions energy: -389.264
where: short stacking energy: -153.038
Base-Backbone interact. energy: -0.007
local terms energy: -168.883179
where:
bonds (distance) C4'-P energy: -31.295
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -47.856
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: 2
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -556.518917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.518917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.336605 (E_RNA)
where:
Base-Base interactions energy: -394.565
where: short stacking energy: -155.850
Base-Backbone interact. energy: -0.011
local terms energy: -163.760644
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -49.138
Dist. restrs. and SS energy: 1.818 (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: 8
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -549.701130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.701130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.244323 (E_RNA)
where:
Base-Base interactions energy: -394.038
where: short stacking energy: -151.517
Base-Backbone interact. energy: -0.029
local terms energy: -156.312405
where:
bonds (distance) C4'-P energy: -33.981
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -44.857
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -539.928813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.928813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.451316 (E_RNA)
where:
Base-Base interactions energy: -382.247
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.199
local terms energy: -158.005857
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -46.861
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: 4
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -527.119296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.119296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.395883 (E_RNA)
where:
Base-Base interactions energy: -371.667
where: short stacking energy: -146.872
Base-Backbone interact. energy: -0.018
local terms energy: -155.711633
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -513.618400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.618400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.437537 (E_RNA)
where:
Base-Base interactions energy: -378.164
where: short stacking energy: -148.973
Base-Backbone interact. energy: -0.004
local terms energy: -136.838814
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -20.669
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -522.301282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.301282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.913088 (E_RNA)
where:
Base-Base interactions energy: -377.869
where: short stacking energy: -146.302
Base-Backbone interact. energy: -0.020
local terms energy: -145.024418
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -46.417
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: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -495.429797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.429797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.703470 (E_RNA)
where:
Base-Base interactions energy: -356.796
where: short stacking energy: -135.563
Base-Backbone interact. energy: -0.110
local terms energy: -138.797861
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -20.127
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -44.168
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -490.016366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.016366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.434979 (E_RNA)
where:
Base-Base interactions energy: -348.704
where: short stacking energy: -137.365
Base-Backbone interact. energy: -0.114
local terms energy: -141.617195
where:
bonds (distance) C4'-P energy: -19.386
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -44.550
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: 10, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -486.947770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.947770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.357423 (E_RNA)
where:
Base-Base interactions energy: -355.392
where: short stacking energy: -134.265
Base-Backbone interact. energy: -0.137
local terms energy: -131.828707
where:
bonds (distance) C4'-P energy: -21.280
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -25.447
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -41.931
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -562.462195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.462195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.914307 (E_RNA)
where:
Base-Base interactions energy: -398.305
where: short stacking energy: -154.105
Base-Backbone interact. energy: -0.002
local terms energy: -164.607857
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -21.932
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: 5
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -551.267180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.267180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.461525 (E_RNA)
where:
Base-Base interactions energy: -393.478
where: short stacking energy: -152.741
Base-Backbone interact. energy: -0.001
local terms energy: -158.362491
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -24.769
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -48.443
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -545.468030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.468030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.639518 (E_RNA)
where:
Base-Base interactions energy: -395.131
where: short stacking energy: -146.890
Base-Backbone interact. energy: -0.003
local terms energy: -150.504936
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -538.895533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.895533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.969466 (E_RNA)
where:
Base-Base interactions energy: -383.257
where: short stacking energy: -143.814
Base-Backbone interact. energy: -0.002
local terms energy: -155.710199
where:
bonds (distance) C4'-P energy: -23.384
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -519.265292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.265292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.737042 (E_RNA)
where:
Base-Base interactions energy: -369.469
where: short stacking energy: -140.467
Base-Backbone interact. energy: -0.052
local terms energy: -150.216185
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -45.704
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -506.623553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.623553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.167821 (E_RNA)
where:
Base-Base interactions energy: -372.586
where: short stacking energy: -141.920
Base-Backbone interact. energy: -0.031
local terms energy: -140.910299
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -24.822
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -47.284
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.360 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -532.289475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.829419 (E_RNA)
where:
Base-Base interactions energy: -375.706
where: short stacking energy: -142.019
Base-Backbone interact. energy: -0.021
local terms energy: -157.425734
where:
bonds (distance) C4'-P energy: -29.535
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -495.624532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.624532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.198069 (E_RNA)
where:
Base-Base interactions energy: -361.282
where: short stacking energy: -137.539
Base-Backbone interact. energy: -0.014
local terms energy: -135.165862
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -21.087
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -41.090
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -506.893209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.893209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.656114 (E_RNA)
where:
Base-Base interactions energy: -357.338
where: short stacking energy: -138.796
Base-Backbone interact. energy: 0.540
local terms energy: -150.858428
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -47.051
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: 10, replica: 6
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -489.424151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.424151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.834970 (E_RNA)
where:
Base-Base interactions energy: -355.861
where: short stacking energy: -132.848
Base-Backbone interact. energy: -0.001
local terms energy: -133.973163
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -40.338
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: 2
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -558.380938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.598954 (E_RNA)
where:
Base-Base interactions energy: -397.112
where: short stacking energy: -161.448
Base-Backbone interact. energy: -0.003
local terms energy: -161.484301
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -48.618
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: 8
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -547.573338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.573338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.798051 (E_RNA)
where:
Base-Base interactions energy: -396.884
where: short stacking energy: -154.433
Base-Backbone interact. energy: -0.003
local terms energy: -150.910643
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -26.818
tors. eta vs tors. theta energy: -47.209
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: 5
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -541.930916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.930916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.465030 (E_RNA)
where:
Base-Base interactions energy: -384.309
where: short stacking energy: -144.588
Base-Backbone interact. energy: -0.067
local terms energy: -159.000459
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -27.475
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 0.534 (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: 10
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -531.290193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.290193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.485992 (E_RNA)
where:
Base-Base interactions energy: -385.340
where: short stacking energy: -147.551
Base-Backbone interact. energy: -0.008
local terms energy: -146.137594
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -25.042
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -47.036
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -511.665701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.665701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.822955 (E_RNA)
where:
Base-Base interactions energy: -377.343
where: short stacking energy: -145.358
Base-Backbone interact. energy: -0.120
local terms energy: -134.693380
where:
bonds (distance) C4'-P energy: -20.653
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -19.444
tors. eta vs tors. theta energy: -42.365
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -519.876589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.241510 (E_RNA)
where:
Base-Base interactions energy: -375.086
where: short stacking energy: -148.426
Base-Backbone interact. energy: -0.002
local terms energy: -145.154072
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -22.934
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -45.634
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: 4
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -507.507375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.507375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.843570 (E_RNA)
where:
Base-Base interactions energy: -373.417
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.037
local terms energy: -134.389553
where:
bonds (distance) C4'-P energy: -19.774
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -41.542
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -507.081427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.081427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.315958 (E_RNA)
where:
Base-Base interactions energy: -378.221
where: short stacking energy: -144.274
Base-Backbone interact. energy: -0.037
local terms energy: -129.057727
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -20.289
flat angles C4'-P-C4' energy: -27.250
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -44.051
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: 9, replica: 3
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -502.142773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.142773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.506253 (E_RNA)
where:
Base-Base interactions energy: -358.344
where: short stacking energy: -133.704
Base-Backbone interact. energy: -0.172
local terms energy: -143.989693
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -486.195597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.699410 (E_RNA)
where:
Base-Base interactions energy: -345.070
where: short stacking energy: -131.732
Base-Backbone interact. energy: -0.017
local terms energy: -141.612531
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -44.255
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: 2
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -561.056089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.056089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.222926 (E_RNA)
where:
Base-Base interactions energy: -398.620
where: short stacking energy: -155.293
Base-Backbone interact. energy: -0.000
local terms energy: -162.602360
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -48.472
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: 8
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -558.036688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.036688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.873909 (E_RNA)
where:
Base-Base interactions energy: -393.242
where: short stacking energy: -154.124
Base-Backbone interact. energy: -0.350
local terms energy: -165.281568
where:
bonds (distance) C4'-P energy: -34.655
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -50.354
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: 3, replica: 10
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -537.156183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.156183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.326851 (E_RNA)
where:
Base-Base interactions energy: -385.383
where: short stacking energy: -142.412
Base-Backbone interact. energy: -0.007
local terms energy: -151.936069
where:
bonds (distance) C4'-P energy: -30.788
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -31.355
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -43.068
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: 5
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -530.182331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.368110 (E_RNA)
where:
Base-Base interactions energy: -369.937
where: short stacking energy: -137.374
Base-Backbone interact. energy: -0.028
local terms energy: -160.405549
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -36.002
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -43.448
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -529.236770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.236770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.214701 (E_RNA)
where:
Base-Base interactions energy: -373.593
where: short stacking energy: -146.186
Base-Backbone interact. energy: -0.001
local terms energy: -156.620742
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -45.617
Dist. restrs. and SS energy: 0.978 (S_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: -526.201913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.201913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.380858 (E_RNA)
where:
Base-Base interactions energy: -388.734
where: short stacking energy: -147.185
Base-Backbone interact. energy: -0.012
local terms energy: -137.634411
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -19.452
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -41.476
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -501.308942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.308942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.833630 (E_RNA)
where:
Base-Base interactions energy: -353.506
where: short stacking energy: -127.273
Base-Backbone interact. energy: -0.198
local terms energy: -150.352283
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -43.200
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -505.333073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.333073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.959411 (E_RNA)
where:
Base-Base interactions energy: -368.878
where: short stacking energy: -142.402
Base-Backbone interact. energy: -0.037
local terms energy: -137.044042
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -26.585
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -44.436
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -507.347552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.347552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.680450 (E_RNA)
where:
Base-Base interactions energy: -368.333
where: short stacking energy: -137.050
Base-Backbone interact. energy: -0.043
local terms energy: -139.305163
where:
bonds (distance) C4'-P energy: -28.943
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -46.211
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: 304
Temperature: 1.350000
Total energy: -497.177865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.177865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.648349 (E_RNA)
where:
Base-Base interactions energy: -353.665
where: short stacking energy: -131.414
Base-Backbone interact. energy: -0.005
local terms energy: -144.059171
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -30.853
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -41.299
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -567.466392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.466392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.719467 (E_RNA)
where:
Base-Base interactions energy: -393.162
where: short stacking energy: -154.287
Base-Backbone interact. energy: -0.001
local terms energy: -174.556773
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -50.531
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: 2, replica: 8
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -547.660376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.660376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.089522 (E_RNA)
where:
Base-Base interactions energy: -385.120
where: short stacking energy: -150.858
Base-Backbone interact. energy: -0.001
local terms energy: -162.968250
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -26.800
tors. eta vs tors. theta energy: -49.798
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: 3, replica: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -543.188738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.188738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.253440 (E_RNA)
where:
Base-Base interactions energy: -389.387
where: short stacking energy: -149.683
Base-Backbone interact. energy: -0.274
local terms energy: -153.591575
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -47.200
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -536.016334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.016334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.393809 (E_RNA)
where:
Base-Base interactions energy: -383.143
where: short stacking energy: -152.863
Base-Backbone interact. energy: 0.251
local terms energy: -154.502193
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -531.433755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.433755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.316501 (E_RNA)
where:
Base-Base interactions energy: -371.799
where: short stacking energy: -148.550
Base-Backbone interact. energy: -0.043
local terms energy: -160.474270
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -48.566
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: 1
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -509.237489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.237489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.724344 (E_RNA)
where:
Base-Base interactions energy: -373.621
where: short stacking energy: -143.859
Base-Backbone interact. energy: -0.037
local terms energy: -136.625482
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -21.717
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -44.235
Dist. restrs. and SS energy: 0.487 (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: 7
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -518.705768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.705768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.275296 (E_RNA)
where:
Base-Base interactions energy: -381.607
where: short stacking energy: -152.439
Base-Backbone interact. energy: -0.004
local terms energy: -138.107974
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -17.557
flat angles C4'-P-C4' energy: -24.278
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -44.797
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -511.309266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.329792 (E_RNA)
where:
Base-Base interactions energy: -372.606
where: short stacking energy: -144.360
Base-Backbone interact. energy: -0.560
local terms energy: -138.163216
where:
bonds (distance) C4'-P energy: -20.480
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -47.256
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: 9, replica: 4
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -484.856545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.856545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.931373 (E_RNA)
where:
Base-Base interactions energy: -354.059
where: short stacking energy: -135.524
Base-Backbone interact. energy: -0.123
local terms energy: -131.898626
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -40.603
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -485.172696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.172696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.430795 (E_RNA)
where:
Base-Base interactions energy: -355.671
where: short stacking energy: -134.347
Base-Backbone interact. energy: -0.125
local terms energy: -129.635087
where:
bonds (distance) C4'-P energy: -10.482
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -45.322
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: 2
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -566.124926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.111546 (E_RNA)
where:
Base-Base interactions energy: -394.564
where: short stacking energy: -152.325
Base-Backbone interact. energy: -0.001
local terms energy: -172.546387
where:
bonds (distance) C4'-P energy: -31.849
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -36.209
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -49.492
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -556.764587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.764587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.840094 (E_RNA)
where:
Base-Base interactions energy: -392.236
where: short stacking energy: -156.213
Base-Backbone interact. energy: -0.003
local terms energy: -164.601298
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -33.219
flat angles C4'-P-C4' energy: -31.255
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -50.490
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -543.050933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.050933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.368477 (E_RNA)
where:
Base-Base interactions energy: -384.812
where: short stacking energy: -144.435
Base-Backbone interact. energy: 1.590
local terms energy: -160.146747
where:
bonds (distance) C4'-P energy: -25.997
bonds (distance) P-C4' energy: -33.782
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -45.742
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: 10
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -539.571608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.210757 (E_RNA)
where:
Base-Base interactions energy: -378.457
where: short stacking energy: -149.176
Base-Backbone interact. energy: -0.158
local terms energy: -161.595470
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -33.793
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -49.665
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: 1
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -530.093604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.093604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.147994 (E_RNA)
where:
Base-Base interactions energy: -386.210
where: short stacking energy: -148.336
Base-Backbone interact. energy: -0.009
local terms energy: -146.855269
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -30.614
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -16.166
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -524.366989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.366989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.802565 (E_RNA)
where:
Base-Base interactions energy: -377.756
where: short stacking energy: -147.010
Base-Backbone interact. energy: -0.002
local terms energy: -147.045384
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -505.392212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.392212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.723788 (E_RNA)
where:
Base-Base interactions energy: -361.384
where: short stacking energy: -139.871
Base-Backbone interact. energy: -0.075
local terms energy: -144.263897
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: -43.247
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -505.406829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.406829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.755148 (E_RNA)
where:
Base-Base interactions energy: -369.507
where: short stacking energy: -142.202
Base-Backbone interact. energy: -0.001
local terms energy: -136.247674
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -17.582
tors. eta vs tors. theta energy: -47.340
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -499.196176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.196176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.164027 (E_RNA)
where:
Base-Base interactions energy: -356.905
where: short stacking energy: -136.121
Base-Backbone interact. energy: -0.001
local terms energy: -144.798422
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -34.818
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -43.471
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -504.718762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.718762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.214041 (E_RNA)
where:
Base-Base interactions energy: -367.138
where: short stacking energy: -142.382
Base-Backbone interact. energy: -0.001
local terms energy: -138.097514
where:
bonds (distance) C4'-P energy: -18.679
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -44.246
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: 1, replica: 2
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -555.429021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.429021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.739890 (E_RNA)
where:
Base-Base interactions energy: -385.151
where: short stacking energy: -145.809
Base-Backbone interact. energy: -0.010
local terms energy: -170.579244
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -46.516
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: 5
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -549.701402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.701402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.549684 (E_RNA)
where:
Base-Base interactions energy: -388.639
where: short stacking energy: -151.448
Base-Backbone interact. energy: -0.164
local terms energy: -162.023872
where:
bonds (distance) C4'-P energy: -31.181
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -48.517
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -554.031846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.031846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.323479 (E_RNA)
where:
Base-Base interactions energy: -393.151
where: short stacking energy: -153.950
Base-Backbone interact. energy: -0.025
local terms energy: -161.147079
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -49.838
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: 1
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -532.907393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.907393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.323668 (E_RNA)
where:
Base-Base interactions energy: -386.494
where: short stacking energy: -150.167
Base-Backbone interact. energy: -0.004
local terms energy: -147.097341
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -20.938
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -529.640447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.145911 (E_RNA)
where:
Base-Base interactions energy: -379.562
where: short stacking energy: -142.598
Base-Backbone interact. energy: 1.209
local terms energy: -151.792513
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -45.866
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: 9
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -515.089213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.089213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.295461 (E_RNA)
where:
Base-Base interactions energy: -377.543
where: short stacking energy: -142.328
Base-Backbone interact. energy: -0.001
local terms energy: -137.750786
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -21.632
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -44.975
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: 7
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -498.936393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.936393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.045594 (E_RNA)
where:
Base-Base interactions energy: -370.951
where: short stacking energy: -139.406
Base-Backbone interact. energy: -0.008
local terms energy: -128.086233
where:
bonds (distance) C4'-P energy: -21.327
bonds (distance) P-C4' energy: -15.579
flat angles C4'-P-C4' energy: -27.338
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -42.357
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -497.406237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.406237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.859468 (E_RNA)
where:
Base-Base interactions energy: -365.830
where: short stacking energy: -145.040
Base-Backbone interact. energy: -0.002
local terms energy: -132.027791
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -25.903
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -42.521
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: 4
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -502.734558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.734558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.491268 (E_RNA)
where:
Base-Base interactions energy: -367.030
where: short stacking energy: -142.344
Base-Backbone interact. energy: -0.595
local terms energy: -135.866428
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -27.604
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -42.755
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: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -503.764428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.764428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.698614 (E_RNA)
where:
Base-Base interactions energy: -354.194
where: short stacking energy: -137.027
Base-Backbone interact. energy: -0.413
local terms energy: -151.148125
where:
bonds (distance) C4'-P energy: -30.461
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -45.357
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -572.971338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.971338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.651565 (E_RNA)
where:
Base-Base interactions energy: -402.235
where: short stacking energy: -155.628
Base-Backbone interact. energy: -0.005
local terms energy: -171.548579
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -35.465
flat angles P-C4'-P energy: -27.591
tors. eta vs tors. theta energy: -52.540
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -551.044355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.044355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.194910 (E_RNA)
where:
Base-Base interactions energy: -399.836
where: short stacking energy: -156.666
Base-Backbone interact. energy: -0.008
local terms energy: -151.350790
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -49.906
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -547.114414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.114414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.178426 (E_RNA)
where:
Base-Base interactions energy: -400.837
where: short stacking energy: -149.796
Base-Backbone interact. energy: 0.250
local terms energy: -146.920520
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -20.335
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -47.327
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -532.813687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.795445 (E_RNA)
where:
Base-Base interactions energy: -391.170
where: short stacking energy: -154.377
Base-Backbone interact. energy: -0.007
local terms energy: -142.618396
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -45.437
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: 5, replica: 10
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -529.137969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.137969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.347196 (E_RNA)
where:
Base-Base interactions energy: -368.734
where: short stacking energy: -145.989
Base-Backbone interact. energy: -0.002
local terms energy: -160.611130
where:
bonds (distance) C4'-P energy: -31.430
bonds (distance) P-C4' energy: -26.151
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -511.287175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.287175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.806796 (E_RNA)
where:
Base-Base interactions energy: -367.712
where: short stacking energy: -145.918
Base-Backbone interact. energy: 1.739
local terms energy: -145.833132
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -44.505
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -507.087715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.087715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.472068 (E_RNA)
where:
Base-Base interactions energy: -367.646
where: short stacking energy: -142.891
Base-Backbone interact. energy: -0.034
local terms energy: -139.792183
where:
bonds (distance) C4'-P energy: -26.035
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -45.954
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: 7
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -499.301347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.301347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.120001 (E_RNA)
where:
Base-Base interactions energy: -368.543
where: short stacking energy: -140.042
Base-Backbone interact. energy: -0.018
local terms energy: -133.020857
where:
bonds (distance) C4'-P energy: -17.779
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -486.280746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.280746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.970602 (E_RNA)
where:
Base-Base interactions energy: -352.711
where: short stacking energy: -134.696
Base-Backbone interact. energy: -0.099
local terms energy: -134.160523
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -24.425
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -44.194
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: 4
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -475.317127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.317127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.802615 (E_RNA)
where:
Base-Base interactions energy: -354.593
where: short stacking energy: -137.189
Base-Backbone interact. energy: -0.013
local terms energy: -121.855890
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -22.934
flat angles C4'-P-C4' energy: -25.073
flat angles P-C4'-P energy: -16.384
tors. eta vs tors. theta energy: -43.107
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -562.301223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.301223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.416404 (E_RNA)
where:
Base-Base interactions energy: -395.067
where: short stacking energy: -159.871
Base-Backbone interact. energy: -0.001
local terms energy: -167.847331
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -50.595
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -552.113574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.113574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.536797 (E_RNA)
where:
Base-Base interactions energy: -396.057
where: short stacking energy: -159.987
Base-Backbone interact. energy: -0.175
local terms energy: -156.303982
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -27.993
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -47.583
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: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -551.961928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.961928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.266892 (E_RNA)
where:
Base-Base interactions energy: -392.478
where: short stacking energy: -155.931
Base-Backbone interact. energy: -0.009
local terms energy: -159.779415
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -46.820
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -534.998815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.998815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.243627 (E_RNA)
where:
Base-Base interactions energy: -388.715
where: short stacking energy: -145.673
Base-Backbone interact. energy: -0.027
local terms energy: -146.501556
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -22.055
flat angles C4'-P-C4' energy: -25.263
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -527.098925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.098925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.816630 (E_RNA)
where:
Base-Base interactions energy: -377.439
where: short stacking energy: -143.930
Base-Backbone interact. energy: -0.001
local terms energy: -150.376842
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -45.353
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: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -522.220103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.220103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.125092 (E_RNA)
where:
Base-Base interactions energy: -375.912
where: short stacking energy: -151.649
Base-Backbone interact. energy: -0.475
local terms energy: -146.737404
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -49.304
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: 9
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -506.156514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.156514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.380393 (E_RNA)
where:
Base-Base interactions energy: -365.876
where: short stacking energy: -136.778
Base-Backbone interact. energy: -0.007
local terms energy: -140.497287
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -494.717051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.717051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.027166 (E_RNA)
where:
Base-Base interactions energy: -362.458
where: short stacking energy: -141.005
Base-Backbone interact. energy: -0.278
local terms energy: -132.290892
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -45.624
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -512.757198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.757198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.357834 (E_RNA)
where:
Base-Base interactions energy: -376.396
where: short stacking energy: -146.411
Base-Backbone interact. energy: -0.069
local terms energy: -138.687267
where:
bonds (distance) C4'-P energy: -20.907
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -45.216
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -474.171922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.171922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.095765 (E_RNA)
where:
Base-Base interactions energy: -347.795
where: short stacking energy: -130.936
Base-Backbone interact. energy: -0.005
local terms energy: -128.181455
where:
bonds (distance) C4'-P energy: -15.222
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -44.518
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -566.506762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.506762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.554674 (E_RNA)
where:
Base-Base interactions energy: -398.397
where: short stacking energy: -162.202
Base-Backbone interact. energy: -0.006
local terms energy: -168.151804
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -32.486
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -51.335
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: 2, replica: 5
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -557.000595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.000595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.449970 (E_RNA)
where:
Base-Base interactions energy: -392.350
where: short stacking energy: -152.643
Base-Backbone interact. energy: -0.014
local terms energy: -167.521575
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -48.049
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -545.267601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.267601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.652922 (E_RNA)
where:
Base-Base interactions energy: -394.212
where: short stacking energy: -158.046
Base-Backbone interact. energy: -0.005
local terms energy: -151.435559
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -48.634
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: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -531.422194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.422194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.723005 (E_RNA)
where:
Base-Base interactions energy: -382.962
where: short stacking energy: -146.417
Base-Backbone interact. energy: -0.005
local terms energy: -148.755734
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -23.022
flat angles C4'-P-C4' energy: -27.374
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -47.475
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: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -527.730623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.730623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.091520 (E_RNA)
where:
Base-Base interactions energy: -381.227
where: short stacking energy: -149.381
Base-Backbone interact. energy: -0.280
local terms energy: -146.584465
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -29.427
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -48.339
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -515.918127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.918127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.447845 (E_RNA)
where:
Base-Base interactions energy: -363.912
where: short stacking energy: -136.060
Base-Backbone interact. energy: -0.001
local terms energy: -152.534977
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -45.793
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: 3
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -503.179993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.179993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.448599 (E_RNA)
where:
Base-Base interactions energy: -367.663
where: short stacking energy: -134.757
Base-Backbone interact. energy: -0.008
local terms energy: -135.777959
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -41.668
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: 9
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -495.622873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.622873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.982105 (E_RNA)
where:
Base-Base interactions energy: -353.102
where: short stacking energy: -132.521
Base-Backbone interact. energy: -0.001
local terms energy: -142.879315
where:
bonds (distance) C4'-P energy: -20.421
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -43.624
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -479.724943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.724943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.061044 (E_RNA)
where:
Base-Base interactions energy: -349.553
where: short stacking energy: -127.382
Base-Backbone interact. energy: -0.033
local terms energy: -130.474927
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -23.897
flat angles C4'-P-C4' energy: -26.067
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -39.383
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -495.720189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.720189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.166468 (E_RNA)
where:
Base-Base interactions energy: -359.379
where: short stacking energy: -137.425
Base-Backbone interact. energy: 0.331
local terms energy: -140.178457
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -25.556
flat angles C4'-P-C4' energy: -24.951
flat angles P-C4'-P energy: -18.312
tors. eta vs tors. theta energy: -41.508
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -567.399477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.399477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.496968 (E_RNA)
where:
Base-Base interactions energy: -400.375
where: short stacking energy: -155.795
Base-Backbone interact. energy: -0.159
local terms energy: -166.962969
where:
bonds (distance) C4'-P energy: -29.929
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -50.765
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -552.951876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.951876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.141440 (E_RNA)
where:
Base-Base interactions energy: -395.699
where: short stacking energy: -155.678
Base-Backbone interact. energy: 6.391
local terms energy: -163.832913
where:
bonds (distance) C4'-P energy: -29.101
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -49.749
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -553.103750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.103750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.336045 (E_RNA)
where:
Base-Base interactions energy: -391.104
where: short stacking energy: -147.153
Base-Backbone interact. energy: -0.001
local terms energy: -162.231566
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -27.301
tors. eta vs tors. theta energy: -49.225
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -526.771758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.771758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.947772 (E_RNA)
where:
Base-Base interactions energy: -383.574
where: short stacking energy: -143.592
Base-Backbone interact. energy: -0.087
local terms energy: -143.286145
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -45.380
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: 2
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -526.200528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.200528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.214796 (E_RNA)
where:
Base-Base interactions energy: -377.841
where: short stacking energy: -144.601
Base-Backbone interact. energy: -0.002
local terms energy: -148.371809
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -45.604
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -517.824905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.824905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.441639 (E_RNA)
where:
Base-Base interactions energy: -374.807
where: short stacking energy: -143.664
Base-Backbone interact. energy: -0.127
local terms energy: -143.508037
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -42.694
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -507.747666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.747666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.511515 (E_RNA)
where:
Base-Base interactions energy: -366.228
where: short stacking energy: -143.648
Base-Backbone interact. energy: -0.063
local terms energy: -142.220762
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -41.687
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: 4
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -482.428628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.428628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.021129 (E_RNA)
where:
Base-Base interactions energy: -349.686
where: short stacking energy: -129.874
Base-Backbone interact. energy: -0.004
local terms energy: -133.331731
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -26.366
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -42.925
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -494.252826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.252826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.719914 (E_RNA)
where:
Base-Base interactions energy: -363.718
where: short stacking energy: -135.924
Base-Backbone interact. energy: -0.003
local terms energy: -131.548925
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -15.646
tors. eta vs tors. theta energy: -39.932
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -497.038489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.038489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.617337 (E_RNA)
where:
Base-Base interactions energy: -356.125
where: short stacking energy: -137.229
Base-Backbone interact. energy: -0.013
local terms energy: -141.480014
where:
bonds (distance) C4'-P energy: -17.653
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -44.212
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: 1, replica: 10
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -553.213843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.377633 (E_RNA)
where:
Base-Base interactions energy: -396.935
where: short stacking energy: -152.548
Base-Backbone interact. energy: -0.001
local terms energy: -156.441482
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -35.475
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -46.351
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: 1
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -551.576632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.576632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.634580 (E_RNA)
where:
Base-Base interactions energy: -401.209
where: short stacking energy: -156.850
Base-Backbone interact. energy: 0.645
local terms energy: -151.070398
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -545.138990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.138990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.594287 (E_RNA)
where:
Base-Base interactions energy: -388.975
where: short stacking energy: -152.844
Base-Backbone interact. energy: -0.005
local terms energy: -156.614702
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -51.178
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: 5
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -539.213721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.213721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.627974 (E_RNA)
where:
Base-Base interactions energy: -382.290
where: short stacking energy: -147.079
Base-Backbone interact. energy: -0.201
local terms energy: -157.136870
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -46.521
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: 5, replica: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -533.459927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.459927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.142395 (E_RNA)
where:
Base-Base interactions energy: -385.757
where: short stacking energy: -149.103
Base-Backbone interact. energy: -0.120
local terms energy: -148.265295
where:
bonds (distance) C4'-P energy: -27.807
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -23.862
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -45.548
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: 312
Temperature: 1.150000
Total energy: -513.397787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.397787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.635716 (E_RNA)
where:
Base-Base interactions energy: -368.899
where: short stacking energy: -146.416
Base-Backbone interact. energy: -0.130
local terms energy: -144.607450
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -495.547731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.547731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.802085 (E_RNA)
where:
Base-Base interactions energy: -358.726
where: short stacking energy: -140.006
Base-Backbone interact. energy: -0.016
local terms energy: -137.315798
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -27.891
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -44.270
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -516.264306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.264306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.607530 (E_RNA)
where:
Base-Base interactions energy: -371.701
where: short stacking energy: -141.692
Base-Backbone interact. energy: -0.001
local terms energy: -144.905635
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -24.484
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -476.190604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.190604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.633918 (E_RNA)
where:
Base-Base interactions energy: -351.905
where: short stacking energy: -133.221
Base-Backbone interact. energy: -0.043
local terms energy: -125.715767
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -15.439
flat angles C4'-P-C4' energy: -24.879
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -45.313
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -499.318431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.744622 (E_RNA)
where:
Base-Base interactions energy: -366.161
where: short stacking energy: -138.226
Base-Backbone interact. energy: -0.380
local terms energy: -133.203375
where:
bonds (distance) C4'-P energy: -21.738
bonds (distance) P-C4' energy: -24.379
flat angles C4'-P-C4' energy: -26.414
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -42.020
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -564.896069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.896069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.688427 (E_RNA)
where:
Base-Base interactions energy: -395.384
where: short stacking energy: -154.499
Base-Backbone interact. energy: -0.000
local terms energy: -170.303836
where:
bonds (distance) C4'-P energy: -32.795
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -27.526
tors. eta vs tors. theta energy: -49.159
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -548.244202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.244202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.422181 (E_RNA)
where:
Base-Base interactions energy: -386.456
where: short stacking energy: -152.337
Base-Backbone interact. energy: -0.032
local terms energy: -161.934535
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -544.755356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.755356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.100231 (E_RNA)
where:
Base-Base interactions energy: -384.158
where: short stacking energy: -149.049
Base-Backbone interact. energy: -0.044
local terms energy: -161.859880
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -531.512689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.512689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.637891 (E_RNA)
where:
Base-Base interactions energy: -380.661
where: short stacking energy: -146.191
Base-Backbone interact. energy: -0.016
local terms energy: -150.960624
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -26.396
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -46.611
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: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -528.858338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.858338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.992514 (E_RNA)
where:
Base-Base interactions energy: -384.434
where: short stacking energy: -146.539
Base-Backbone interact. energy: -0.023
local terms energy: -144.535581
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -47.744
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -528.852894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.852894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.155996 (E_RNA)
where:
Base-Base interactions energy: -381.839
where: short stacking energy: -144.330
Base-Backbone interact. energy: -0.211
local terms energy: -147.105171
where:
bonds (distance) C4'-P energy: -21.646
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -48.038
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -502.034296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.894390 (E_RNA)
where:
Base-Base interactions energy: -369.739
where: short stacking energy: -147.627
Base-Backbone interact. energy: 0.712
local terms energy: -135.556275
where:
bonds (distance) C4'-P energy: -24.453
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -27.112
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -45.666
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -496.949786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.949786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.457387 (E_RNA)
where:
Base-Base interactions energy: -366.745
where: short stacking energy: -142.393
Base-Backbone interact. energy: -0.043
local terms energy: -130.669454
where:
bonds (distance) C4'-P energy: -21.048
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -21.610
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -43.581
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -488.548164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.548164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.937876 (E_RNA)
where:
Base-Base interactions energy: -359.717
where: short stacking energy: -135.658
Base-Backbone interact. energy: -0.149
local terms energy: -129.071581
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -11.750
tors. eta vs tors. theta energy: -44.240
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: 313
Temperature: 1.350000
Total energy: -510.713838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.713838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.838471 (E_RNA)
where:
Base-Base interactions energy: -365.614
where: short stacking energy: -143.055
Base-Backbone interact. energy: -0.462
local terms energy: -144.762392
where:
bonds (distance) C4'-P energy: -21.250
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -27.010
tors. eta vs tors. theta energy: -45.560
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: 1, replica: 8
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -562.985112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.985112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.713813 (E_RNA)
where:
Base-Base interactions energy: -398.587
where: short stacking energy: -155.428
Base-Backbone interact. energy: -0.002
local terms energy: -165.125122
where:
bonds (distance) C4'-P energy: -24.680
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -35.117
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -49.093
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -556.677649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.677649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.075645 (E_RNA)
where:
Base-Base interactions energy: -394.510
where: short stacking energy: -150.620
Base-Backbone interact. energy: -0.042
local terms energy: -162.523531
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -36.731
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -48.280
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: 314
Temperature: 1.000000
Total energy: -544.535827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.535827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.056254 (E_RNA)
where:
Base-Base interactions energy: -388.065
where: short stacking energy: -151.940
Base-Backbone interact. energy: -0.027
local terms energy: -156.964168
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -46.075
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: 4, replica: 1
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -532.587677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.587677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.638038 (E_RNA)
where:
Base-Base interactions energy: -383.168
where: short stacking energy: -147.395
Base-Backbone interact. energy: -0.003
local terms energy: -150.467069
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -43.998
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: 5, replica: 2
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -525.402440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.402440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.980307 (E_RNA)
where:
Base-Base interactions energy: -378.623
where: short stacking energy: -148.159
Base-Backbone interact. energy: -0.001
local terms energy: -147.551647
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -21.414
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -47.354
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -522.166606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.166606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.658041 (E_RNA)
where:
Base-Base interactions energy: -373.168
where: short stacking energy: -146.273
Base-Backbone interact. energy: -0.010
local terms energy: -149.480084
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -44.415
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -510.702983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.702983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.197540 (E_RNA)
where:
Base-Base interactions energy: -367.622
where: short stacking energy: -139.485
Base-Backbone interact. energy: -0.061
local terms energy: -143.513888
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -27.494
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -42.963
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -505.921730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.921730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.444615 (E_RNA)
where:
Base-Base interactions energy: -366.839
where: short stacking energy: -140.327
Base-Backbone interact. energy: -0.120
local terms energy: -139.485729
where:
bonds (distance) C4'-P energy: -16.762
bonds (distance) P-C4' energy: -24.261
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -46.677
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: 314
Temperature: 1.300000
Total energy: -495.300625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.300625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.574182 (E_RNA)
where:
Base-Base interactions energy: -359.310
where: short stacking energy: -129.582
Base-Backbone interact. energy: -0.011
local terms energy: -136.253101
where:
bonds (distance) C4'-P energy: -18.628
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -24.752
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -496.759881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.759881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.363754 (E_RNA)
where:
Base-Base interactions energy: -357.310
where: short stacking energy: -136.818
Base-Backbone interact. energy: -0.041
local terms energy: -140.012837
where:
bonds (distance) C4'-P energy: -24.378
bonds (distance) P-C4' energy: -22.827
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -43.500
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -558.845010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.845010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.988869 (E_RNA)
where:
Base-Base interactions energy: -407.150
where: short stacking energy: -161.574
Base-Backbone interact. energy: -0.001
local terms energy: -151.838073
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -29.712
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -48.114
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: 10
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -558.721453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.721453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.244377 (E_RNA)
where:
Base-Base interactions energy: -393.020
where: short stacking energy: -156.273
Base-Backbone interact. energy: -0.047
local terms energy: -166.177834
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -49.426
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -539.108073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.108073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.245204 (E_RNA)
where:
Base-Base interactions energy: -389.816
where: short stacking energy: -152.482
Base-Backbone interact. energy: -0.002
local terms energy: -149.427675
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -46.416
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -548.213300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.213300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.336870 (E_RNA)
where:
Base-Base interactions energy: -390.463
where: short stacking energy: -143.830
Base-Backbone interact. energy: -0.128
local terms energy: -157.745873
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -42.083
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: 5, replica: 2
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -529.445458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.445458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.595243 (E_RNA)
where:
Base-Base interactions energy: -382.579
where: short stacking energy: -141.548
Base-Backbone interact. energy: -0.043
local terms energy: -146.973618
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -511.822954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.822954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.385409 (E_RNA)
where:
Base-Base interactions energy: -378.309
where: short stacking energy: -143.639
Base-Backbone interact. energy: -0.310
local terms energy: -133.766763
where:
bonds (distance) C4'-P energy: -19.445
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -29.166
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -44.531
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -518.354039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.907001 (E_RNA)
where:
Base-Base interactions energy: -367.706
where: short stacking energy: -145.473
Base-Backbone interact. energy: -0.095
local terms energy: -151.105917
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -46.732
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: 9
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -496.028581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.028581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.379140 (E_RNA)
where:
Base-Base interactions energy: -364.626
where: short stacking energy: -145.552
Base-Backbone interact. energy: -0.099
local terms energy: -131.653850
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -25.613
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -40.960
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: 315
Temperature: 1.300000
Total energy: -489.447263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.447263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.808771 (E_RNA)
where:
Base-Base interactions energy: -347.437
where: short stacking energy: -133.440
Base-Backbone interact. energy: -1.293
local terms energy: -144.085958
where:
bonds (distance) C4'-P energy: -23.235
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -42.538
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -504.566820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.566820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.825561 (E_RNA)
where:
Base-Base interactions energy: -373.955
where: short stacking energy: -132.679
Base-Backbone interact. energy: -0.003
local terms energy: -130.867795
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -23.563
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -44.748
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: 10
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -553.147504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.147504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.252567 (E_RNA)
where:
Base-Base interactions energy: -391.601
where: short stacking energy: -150.708
Base-Backbone interact. energy: -0.016
local terms energy: -161.635534
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -47.341
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: 2, replica: 8
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -563.788422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.788422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.119364 (E_RNA)
where:
Base-Base interactions energy: -400.696
where: short stacking energy: -158.396
Base-Backbone interact. energy: -0.000
local terms energy: -163.423303
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -540.663114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.663114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.866223 (E_RNA)
where:
Base-Base interactions energy: -387.823
where: short stacking energy: -152.410
Base-Backbone interact. energy: -0.001
local terms energy: -153.042388
where:
bonds (distance) C4'-P energy: -23.843
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -532.486702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.486702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.434997 (E_RNA)
where:
Base-Base interactions energy: -374.319
where: short stacking energy: -145.402
Base-Backbone interact. energy: -0.005
local terms energy: -159.337641
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -46.214
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -520.581759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.581759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.769774 (E_RNA)
where:
Base-Base interactions energy: -376.310
where: short stacking energy: -141.920
Base-Backbone interact. energy: -0.008
local terms energy: -144.452337
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -526.395379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.395379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.628276 (E_RNA)
where:
Base-Base interactions energy: -374.050
where: short stacking energy: -148.724
Base-Backbone interact. energy: -0.008
local terms energy: -152.570244
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -525.903880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.903880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.399957 (E_RNA)
where:
Base-Base interactions energy: -379.780
where: short stacking energy: -146.763
Base-Backbone interact. energy: -0.051
local terms energy: -146.569226
where:
bonds (distance) C4'-P energy: -17.464
bonds (distance) P-C4' energy: -25.482
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -28.633
tors. eta vs tors. theta energy: -44.269
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -481.959888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.959888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.575111 (E_RNA)
where:
Base-Base interactions energy: -339.969
where: short stacking energy: -130.478
Base-Backbone interact. energy: -0.245
local terms energy: -142.939286
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -24.471
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -44.306
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -512.447839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.447839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.175338 (E_RNA)
where:
Base-Base interactions energy: -362.122
where: short stacking energy: -141.264
Base-Backbone interact. energy: -0.663
local terms energy: -150.390303
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -46.046
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: 10, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -482.999291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.999291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.347330 (E_RNA)
where:
Base-Base interactions energy: -357.347
where: short stacking energy: -138.585
Base-Backbone interact. energy: -0.119
local terms energy: -127.111974
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -23.260
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -39.354
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -563.665286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.665286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.740953 (E_RNA)
where:
Base-Base interactions energy: -401.099
where: short stacking energy: -160.657
Base-Backbone interact. energy: -0.002
local terms energy: -162.640389
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -48.211
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -533.651322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.651322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.960061 (E_RNA)
where:
Base-Base interactions energy: -389.431
where: short stacking energy: -152.486
Base-Backbone interact. energy: -0.005
local terms energy: -144.524131
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -42.001
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: 6
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -539.884741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.884741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.451472 (E_RNA)
where:
Base-Base interactions energy: -387.155
where: short stacking energy: -152.940
Base-Backbone interact. energy: -0.001
local terms energy: -153.296144
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -48.711
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -526.709196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.047531 (E_RNA)
where:
Base-Base interactions energy: -379.808
where: short stacking energy: -143.630
Base-Backbone interact. energy: -0.002
local terms energy: -147.575682
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -45.336
Dist. restrs. and SS energy: 0.338 (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: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -527.298248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.298248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.756490 (E_RNA)
where:
Base-Base interactions energy: -377.605
where: short stacking energy: -146.626
Base-Backbone interact. energy: -0.002
local terms energy: -150.149981
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -44.165
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: 2
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -523.886245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.886245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.071914 (E_RNA)
where:
Base-Base interactions energy: -378.351
where: short stacking energy: -147.056
Base-Backbone interact. energy: -0.003
local terms energy: -145.718049
where:
bonds (distance) C4'-P energy: -20.777
bonds (distance) P-C4' energy: -28.240
flat angles C4'-P-C4' energy: -29.339
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -43.091
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: 317
Temperature: 1.200000
Total energy: -517.188806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.188806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.362366 (E_RNA)
where:
Base-Base interactions energy: -375.320
where: short stacking energy: -142.779
Base-Backbone interact. energy: -0.010
local terms energy: -143.060047
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -503.280030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.280030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.748397 (E_RNA)
where:
Base-Base interactions energy: -376.638
where: short stacking energy: -141.137
Base-Backbone interact. energy: -0.004
local terms energy: -127.106826
where:
bonds (distance) C4'-P energy: -15.144
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -43.681
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: 9
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -486.726900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.726900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.532932 (E_RNA)
where:
Base-Base interactions energy: -357.462
where: short stacking energy: -129.623
Base-Backbone interact. energy: -0.065
local terms energy: -130.006594
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -21.936
flat angles C4'-P-C4' energy: -23.889
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -41.137
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -491.557976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.557976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.026593 (E_RNA)
where:
Base-Base interactions energy: -364.725
where: short stacking energy: -139.748
Base-Backbone interact. energy: 1.399
local terms energy: -128.700455
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -16.460
flat angles C4'-P-C4' energy: -28.864
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -42.563
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: 1, replica: 10
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -554.999731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.492792 (E_RNA)
where:
Base-Base interactions energy: -397.465
where: short stacking energy: -155.423
Base-Backbone interact. energy: -0.589
local terms energy: -157.438145
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -48.276
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: 8
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -551.110985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.110985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.445776 (E_RNA)
where:
Base-Base interactions energy: -389.519
where: short stacking energy: -152.192
Base-Backbone interact. energy: -0.474
local terms energy: -161.453113
where:
bonds (distance) C4'-P energy: -30.767
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -33.048
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -48.770
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -528.671809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.671809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.925896 (E_RNA)
where:
Base-Base interactions energy: -377.025
where: short stacking energy: -148.056
Base-Backbone interact. energy: -0.164
local terms energy: -152.063347
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -534.002350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.002350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.517396 (E_RNA)
where:
Base-Base interactions energy: -374.578
where: short stacking energy: -150.026
Base-Backbone interact. energy: -0.073
local terms energy: -159.866184
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -32.416
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -48.717
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: 5, replica: 2
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -526.839442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.839442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.018135 (E_RNA)
where:
Base-Base interactions energy: -378.074
where: short stacking energy: -142.394
Base-Backbone interact. energy: -0.004
local terms energy: -148.940659
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -47.893
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: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -512.473255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.211925 (E_RNA)
where:
Base-Base interactions energy: -363.247
where: short stacking energy: -140.470
Base-Backbone interact. energy: -0.193
local terms energy: -149.771886
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -33.234
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -43.596
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -505.757688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.757688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.871676 (E_RNA)
where:
Base-Base interactions energy: -368.356
where: short stacking energy: -146.768
Base-Backbone interact. energy: -0.157
local terms energy: -138.358122
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -21.505
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -46.609
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -499.145613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.357673 (E_RNA)
where:
Base-Base interactions energy: -363.004
where: short stacking energy: -134.233
Base-Backbone interact. energy: 2.091
local terms energy: -138.444200
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -39.020
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -479.394235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.394235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.934327 (E_RNA)
where:
Base-Base interactions energy: -358.608
where: short stacking energy: -131.712
Base-Backbone interact. energy: -0.710
local terms energy: -120.616390
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -23.103
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -38.960
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -496.737892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.737892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.120747 (E_RNA)
where:
Base-Base interactions energy: -376.972
where: short stacking energy: -142.572
Base-Backbone interact. energy: -0.009
local terms energy: -122.500212
where:
bonds (distance) C4'-P energy: -19.934
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -16.296
tors. eta vs tors. theta energy: -37.612
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -558.399044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.399044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.559984 (E_RNA)
where:
Base-Base interactions energy: -401.636
where: short stacking energy: -155.994
Base-Backbone interact. energy: -0.019
local terms energy: -156.904450
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -25.521
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -535.920647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.920647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.011079 (E_RNA)
where:
Base-Base interactions energy: -383.350
where: short stacking energy: -148.119
Base-Backbone interact. energy: -0.033
local terms energy: -152.877047
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -45.067
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -532.122475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.122475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.316117 (E_RNA)
where:
Base-Base interactions energy: -381.476
where: short stacking energy: -147.871
Base-Backbone interact. energy: -0.035
local terms energy: -151.516283
where:
bonds (distance) C4'-P energy: -30.330
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -15.830
tors. eta vs tors. theta energy: -44.525
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -529.007149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.007149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.696586 (E_RNA)
where:
Base-Base interactions energy: -390.158
where: short stacking energy: -151.343
Base-Backbone interact. energy: -0.156
local terms energy: -139.382668
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -48.524
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: 5, replica: 6
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -528.550428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.550428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.840396 (E_RNA)
where:
Base-Base interactions energy: -374.278
where: short stacking energy: -145.938
Base-Backbone interact. energy: -0.003
local terms energy: -154.559468
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -44.654
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: 6, replica: 3
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -516.331878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.331878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.563136 (E_RNA)
where:
Base-Base interactions energy: -380.714
where: short stacking energy: -146.746
Base-Backbone interact. energy: -0.012
local terms energy: -135.836675
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -512.025455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.025455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.081868 (E_RNA)
where:
Base-Base interactions energy: -360.661
where: short stacking energy: -135.452
Base-Backbone interact. energy: -0.014
local terms energy: -152.931722
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -42.514
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -506.202066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.202066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.324823 (E_RNA)
where:
Base-Base interactions energy: -366.742
where: short stacking energy: -135.777
Base-Backbone interact. energy: -0.243
local terms energy: -139.340340
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -25.023
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -45.396
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -495.640043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.640043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.088976 (E_RNA)
where:
Base-Base interactions energy: -359.289
where: short stacking energy: -139.552
Base-Backbone interact. energy: -1.457
local terms energy: -135.342691
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -22.740
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -38.892
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -497.610504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.610504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.113064 (E_RNA)
where:
Base-Base interactions energy: -375.099
where: short stacking energy: -144.608
Base-Backbone interact. energy: -0.008
local terms energy: -123.006298
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -18.283
flat angles C4'-P-C4' energy: -29.361
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -555.500400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.500400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.912257 (E_RNA)
where:
Base-Base interactions energy: -387.403
where: short stacking energy: -157.367
Base-Backbone interact. energy: -0.443
local terms energy: -168.065391
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -33.553
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -27.507
tors. eta vs tors. theta energy: -47.581
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: 2, replica: 8
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -542.250609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.250609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.934516 (E_RNA)
where:
Base-Base interactions energy: -394.382
where: short stacking energy: -156.263
Base-Backbone interact. energy: -0.001
local terms energy: -148.551761
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -23.507
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -26.155
tors. eta vs tors. theta energy: -48.913
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: 3, replica: 1
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -533.569416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.569416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.609115 (E_RNA)
where:
Base-Base interactions energy: -381.907
where: short stacking energy: -148.838
Base-Backbone interact. energy: 0.041
local terms energy: -151.743517
where:
bonds (distance) C4'-P energy: -28.804
bonds (distance) P-C4' energy: -27.362
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -42.456
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -526.685889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.110814 (E_RNA)
where:
Base-Base interactions energy: -384.966
where: short stacking energy: -144.639
Base-Backbone interact. energy: -0.013
local terms energy: -142.132020
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -529.504247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.504247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.429785 (E_RNA)
where:
Base-Base interactions energy: -377.549
where: short stacking energy: -144.319
Base-Backbone interact. energy: -0.018
local terms energy: -152.862954
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -26.734
tors. eta vs tors. theta energy: -48.656
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: 6, replica: 3
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -524.248374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.248374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.933700 (E_RNA)
where:
Base-Base interactions energy: -377.891
where: short stacking energy: -142.478
Base-Backbone interact. energy: -0.001
local terms energy: -147.041317
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -20.031
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -47.719
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: 7, replica: 4
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -513.691687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.691687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.980275 (E_RNA)
where:
Base-Base interactions energy: -360.274
where: short stacking energy: -137.674
Base-Backbone interact. energy: -0.340
local terms energy: -153.484611
where:
bonds (distance) C4'-P energy: -30.987
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -43.071
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -496.273251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.273251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.507913 (E_RNA)
where:
Base-Base interactions energy: -359.514
where: short stacking energy: -134.726
Base-Backbone interact. energy: -0.015
local terms energy: -138.501493
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -26.633
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -42.957
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -502.803277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.803277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.946910 (E_RNA)
where:
Base-Base interactions energy: -366.223
where: short stacking energy: -144.037
Base-Backbone interact. energy: -0.014
local terms energy: -136.710539
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -46.735
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: 10, replica: 5
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -482.687475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.687475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.394192 (E_RNA)
where:
Base-Base interactions energy: -343.821
where: short stacking energy: -130.937
Base-Backbone interact. energy: -0.304
local terms energy: -140.268850
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -21.376
flat angles C4'-P-C4' energy: -28.567
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -42.729
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -553.293342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.667345 (E_RNA)
where:
Base-Base interactions energy: -393.955
where: short stacking energy: -156.734
Base-Backbone interact. energy: -0.290
local terms energy: -159.422640
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -45.688
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -566.632842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.632842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.290548 (E_RNA)
where:
Base-Base interactions energy: -394.118
where: short stacking energy: -158.401
Base-Backbone interact. energy: -0.000
local terms energy: -173.172183
where:
bonds (distance) C4'-P energy: -31.131
bonds (distance) P-C4' energy: -28.598
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -27.815
tors. eta vs tors. theta energy: -52.325
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: 3, replica: 1
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -530.427972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.427972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.802586 (E_RNA)
where:
Base-Base interactions energy: -386.309
where: short stacking energy: -149.787
Base-Backbone interact. energy: -0.004
local terms energy: -144.489128
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -25.623
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -45.965
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -534.709537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.709537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.758456 (E_RNA)
where:
Base-Base interactions energy: -379.405
where: short stacking energy: -147.131
Base-Backbone interact. energy: -0.001
local terms energy: -155.352610
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -527.183507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.183507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.308735 (E_RNA)
where:
Base-Base interactions energy: -378.142
where: short stacking energy: -143.615
Base-Backbone interact. energy: -0.008
local terms energy: -149.159198
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -44.007
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -506.310448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.310448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.736341 (E_RNA)
where:
Base-Base interactions energy: -370.182
where: short stacking energy: -140.441
Base-Backbone interact. energy: -0.092
local terms energy: -136.461662
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -15.297
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -516.738437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.738437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.186929 (E_RNA)
where:
Base-Base interactions energy: -369.282
where: short stacking energy: -142.174
Base-Backbone interact. energy: -0.092
local terms energy: -147.812000
where:
bonds (distance) C4'-P energy: -32.268
bonds (distance) P-C4' energy: -23.828
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -43.540
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: 8, replica: 9
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -511.979803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.979803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.431195 (E_RNA)
where:
Base-Base interactions energy: -363.485
where: short stacking energy: -136.725
Base-Backbone interact. energy: -0.042
local terms energy: -151.177425
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -43.597
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -490.809426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.809426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.909002 (E_RNA)
where:
Base-Base interactions energy: -365.968
where: short stacking energy: -129.969
Base-Backbone interact. energy: -0.573
local terms energy: -124.368598
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -22.380
flat angles P-C4'-P energy: -14.268
tors. eta vs tors. theta energy: -39.585
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -466.838468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.838468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.808636 (E_RNA)
where:
Base-Base interactions energy: -334.478
where: short stacking energy: -127.527
Base-Backbone interact. energy: -0.005
local terms energy: -135.048163
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -23.199
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -39.580
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -561.399827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.399827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.468743 (E_RNA)
where:
Base-Base interactions energy: -397.671
where: short stacking energy: -151.976
Base-Backbone interact. energy: -0.000
local terms energy: -163.796883
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -547.100445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.262086 (E_RNA)
where:
Base-Base interactions energy: -390.834
where: short stacking energy: -152.345
Base-Backbone interact. energy: -0.073
local terms energy: -156.354517
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -46.310
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -532.041799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.041799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.167134 (E_RNA)
where:
Base-Base interactions energy: -383.253
where: short stacking energy: -148.898
Base-Backbone interact. energy: -0.051
local terms energy: -153.359956
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -43.542
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.497 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -532.976550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.976550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.404316 (E_RNA)
where:
Base-Base interactions energy: -385.356
where: short stacking energy: -151.527
Base-Backbone interact. energy: -0.008
local terms energy: -148.040235
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -23.690
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -45.608
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: 322
Temperature: 1.100000
Total energy: -536.117213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.117213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.372656 (E_RNA)
where:
Base-Base interactions energy: -380.315
where: short stacking energy: -142.593
Base-Backbone interact. energy: -0.256
local terms energy: -157.073465
where:
bonds (distance) C4'-P energy: -33.537
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -44.792
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -505.689227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.689227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.026840 (E_RNA)
where:
Base-Base interactions energy: -369.267
where: short stacking energy: -149.165
Base-Backbone interact. energy: -0.028
local terms energy: -136.731592
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -13.695
tors. eta vs tors. theta energy: -47.425
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: 3
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -518.688828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.688828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.863273 (E_RNA)
where:
Base-Base interactions energy: -377.532
where: short stacking energy: -151.181
Base-Backbone interact. energy: -0.005
local terms energy: -141.326465
where:
bonds (distance) C4'-P energy: -13.728
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -45.994
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: 8, replica: 9
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -509.251299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.251299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.694929 (E_RNA)
where:
Base-Base interactions energy: -375.569
where: short stacking energy: -148.302
Base-Backbone interact. energy: -0.034
local terms energy: -134.091753
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -21.065
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -45.261
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: 7
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -489.080187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.403831 (E_RNA)
where:
Base-Base interactions energy: -361.486
where: short stacking energy: -128.450
Base-Backbone interact. energy: -0.065
local terms energy: -127.852905
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -22.728
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -43.734
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -487.657855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.657855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.266547 (E_RNA)
where:
Base-Base interactions energy: -355.222
where: short stacking energy: -127.369
Base-Backbone interact. energy: -0.471
local terms energy: -133.984995
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -44.403
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -558.728956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.728956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.068784 (E_RNA)
where:
Base-Base interactions energy: -402.698
where: short stacking energy: -154.228
Base-Backbone interact. energy: -0.042
local terms energy: -156.328952
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -25.897
tors. eta vs tors. theta energy: -48.012
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -544.667435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.741573 (E_RNA)
where:
Base-Base interactions energy: -389.894
where: short stacking energy: -149.989
Base-Backbone interact. energy: -0.013
local terms energy: -154.834556
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -22.759
tors. eta vs tors. theta energy: -46.218
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: 1
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -545.462921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.599513 (E_RNA)
where:
Base-Base interactions energy: -395.116
where: short stacking energy: -155.057
Base-Backbone interact. energy: -0.014
local terms energy: -150.469591
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -46.704
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: 4, replica: 6
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -535.967317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.967317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.576642 (E_RNA)
where:
Base-Base interactions energy: -386.287
where: short stacking energy: -154.703
Base-Backbone interact. energy: -0.010
local terms energy: -151.349158
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -47.807
Dist. restrs. and SS energy: 0.609 (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: 2
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -539.127651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.127651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.064660 (E_RNA)
where:
Base-Base interactions energy: -385.667
where: short stacking energy: -151.887
Base-Backbone interact. energy: -0.591
local terms energy: -154.806854
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -50.215
Dist. restrs. and SS energy: 1.937 (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: 3
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -525.846994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.846994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.538588 (E_RNA)
where:
Base-Base interactions energy: -382.764
where: short stacking energy: -148.384
Base-Backbone interact. energy: -0.101
local terms energy: -143.673564
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -23.873
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -44.405
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -508.400302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.400302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.972837 (E_RNA)
where:
Base-Base interactions energy: -359.868
where: short stacking energy: -135.152
Base-Backbone interact. energy: -0.112
local terms energy: -148.992786
where:
bonds (distance) C4'-P energy: -29.421
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -17.956
tors. eta vs tors. theta energy: -41.789
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -514.818696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.818696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.921725 (E_RNA)
where:
Base-Base interactions energy: -372.798
where: short stacking energy: -144.854
Base-Backbone interact. energy: -0.288
local terms energy: -141.837540
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -44.818
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -504.652437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.652437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.185125 (E_RNA)
where:
Base-Base interactions energy: -374.243
where: short stacking energy: -139.062
Base-Backbone interact. energy: -0.243
local terms energy: -130.699009
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -45.404
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: 10, replica: 5
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -486.428777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.428777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.223657 (E_RNA)
where:
Base-Base interactions energy: -352.709
where: short stacking energy: -132.774
Base-Backbone interact. energy: -0.002
local terms energy: -134.512701
where:
bonds (distance) C4'-P energy: -20.913
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -43.574
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -565.435071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.435071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.835310 (E_RNA)
where:
Base-Base interactions energy: -399.997
where: short stacking energy: -162.095
Base-Backbone interact. energy: -0.003
local terms energy: -165.835529
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -37.069
flat angles P-C4'-P energy: -26.070
tors. eta vs tors. theta energy: -49.937
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: 2, replica: 10
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -550.818272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.818272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.195031 (E_RNA)
where:
Base-Base interactions energy: -394.202
where: short stacking energy: -152.704
Base-Backbone interact. energy: -0.198
local terms energy: -156.902990
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -50.040
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -548.903441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.903441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.112006 (E_RNA)
where:
Base-Base interactions energy: -398.897
where: short stacking energy: -158.330
Base-Backbone interact. energy: -0.001
local terms energy: -150.213925
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -21.587
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -25.451
tors. eta vs tors. theta energy: -47.390
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: 1
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -536.360711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.360711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.415831 (E_RNA)
where:
Base-Base interactions energy: -381.215
where: short stacking energy: -147.852
Base-Backbone interact. energy: -0.002
local terms energy: -155.199711
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -45.471
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: 2
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -530.033989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.033989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.468220 (E_RNA)
where:
Base-Base interactions energy: -381.032
where: short stacking energy: -151.960
Base-Backbone interact. energy: -0.005
local terms energy: -149.431692
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -530.694540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.694540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.114487 (E_RNA)
where:
Base-Base interactions energy: -375.176
where: short stacking energy: -147.398
Base-Backbone interact. energy: -0.020
local terms energy: -155.918027
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -23.808
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -47.828
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: 7
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -498.784850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.784850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.265163 (E_RNA)
where:
Base-Base interactions energy: -356.411
where: short stacking energy: -121.448
Base-Backbone interact. energy: -0.171
local terms energy: -142.683340
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -44.873
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -521.201328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.201328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.682030 (E_RNA)
where:
Base-Base interactions energy: -377.566
where: short stacking energy: -142.686
Base-Backbone interact. energy: -0.004
local terms energy: -144.112074
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -22.439
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -497.284433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.513347 (E_RNA)
where:
Base-Base interactions energy: -351.981
where: short stacking energy: -133.435
Base-Backbone interact. energy: -0.710
local terms energy: -144.822289
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -47.877
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -500.362434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.697187 (E_RNA)
where:
Base-Base interactions energy: -364.857
where: short stacking energy: -142.411
Base-Backbone interact. energy: -0.028
local terms energy: -137.570202
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -25.262
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -41.271
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -563.060890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.060890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.353431 (E_RNA)
where:
Base-Base interactions energy: -395.821
where: short stacking energy: -149.049
Base-Backbone interact. energy: -0.000
local terms energy: -167.532125
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -46.847
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -549.294010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.294010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.473330 (E_RNA)
where:
Base-Base interactions energy: -390.183
where: short stacking energy: -155.418
Base-Backbone interact. energy: -0.016
local terms energy: -159.274107
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -48.642
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -545.598565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.598565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.743255 (E_RNA)
where:
Base-Base interactions energy: -387.931
where: short stacking energy: -142.373
Base-Backbone interact. energy: -0.001
local terms energy: -157.811434
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -29.560
tors. eta vs tors. theta energy: -45.120
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -540.729052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.729052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.815609 (E_RNA)
where:
Base-Base interactions energy: -382.729
where: short stacking energy: -144.514
Base-Backbone interact. energy: -0.068
local terms energy: -158.430079
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -43.761
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -517.162806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.162806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.629723 (E_RNA)
where:
Base-Base interactions energy: -368.614
where: short stacking energy: -146.327
Base-Backbone interact. energy: -0.100
local terms energy: -148.915522
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -43.052
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: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -519.477961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.477961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.741077 (E_RNA)
where:
Base-Base interactions energy: -374.470
where: short stacking energy: -139.469
Base-Backbone interact. energy: -0.322
local terms energy: -144.949533
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -23.771
flat angles C4'-P-C4' energy: -25.273
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -44.456
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: 325
Temperature: 1.200000
Total energy: -512.805959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.805959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.997547 (E_RNA)
where:
Base-Base interactions energy: -366.930
where: short stacking energy: -138.703
Base-Backbone interact. energy: -0.001
local terms energy: -147.969349
where:
bonds (distance) C4'-P energy: -26.650
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -502.455066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.455066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.688326 (E_RNA)
where:
Base-Base interactions energy: -374.120
where: short stacking energy: -147.217
Base-Backbone interact. energy: -0.005
local terms energy: -129.562846
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -18.506
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -44.799
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: 9, replica: 4
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -501.398437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.398437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.944101 (E_RNA)
where:
Base-Base interactions energy: -360.010
where: short stacking energy: -139.990
Base-Backbone interact. energy: -0.053
local terms energy: -141.881947
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -42.924
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: 10, replica: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -485.681176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.681176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.272254 (E_RNA)
where:
Base-Base interactions energy: -351.887
where: short stacking energy: -140.020
Base-Backbone interact. energy: -0.202
local terms energy: -134.182741
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -23.417
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -16.070
tors. eta vs tors. theta energy: -43.452
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: 1, replica: 10
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -554.610702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.610702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.915480 (E_RNA)
where:
Base-Base interactions energy: -392.130
where: short stacking energy: -148.782
Base-Backbone interact. energy: -0.216
local terms energy: -162.568986
where:
bonds (distance) C4'-P energy: -35.856
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -47.518
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -562.744778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.744778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.951353 (E_RNA)
where:
Base-Base interactions energy: -395.261
where: short stacking energy: -160.936
Base-Backbone interact. energy: -0.001
local terms energy: -167.808708
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -34.228
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -50.267
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -551.467003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.467003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.670185 (E_RNA)
where:
Base-Base interactions energy: -395.358
where: short stacking energy: -147.623
Base-Backbone interact. energy: -0.010
local terms energy: -156.303075
where:
bonds (distance) C4'-P energy: -29.599
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -533.323613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.323613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.805994 (E_RNA)
where:
Base-Base interactions energy: -381.878
where: short stacking energy: -146.430
Base-Backbone interact. energy: -0.126
local terms energy: -151.801699
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -26.006
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -533.487106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.487106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.327980 (E_RNA)
where:
Base-Base interactions energy: -395.827
where: short stacking energy: -157.986
Base-Backbone interact. energy: -0.001
local terms energy: -138.911103
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -14.849
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -25.427
tors. eta vs tors. theta energy: -45.523
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -504.240499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.240499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.825380 (E_RNA)
where:
Base-Base interactions energy: -372.717
where: short stacking energy: -141.380
Base-Backbone interact. energy: -0.088
local terms energy: -132.020787
where:
bonds (distance) C4'-P energy: -20.663
bonds (distance) P-C4' energy: -23.461
flat angles C4'-P-C4' energy: -27.959
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -41.286
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -497.675075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.675075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.950751 (E_RNA)
where:
Base-Base interactions energy: -361.475
where: short stacking energy: -130.543
Base-Backbone interact. energy: -0.015
local terms energy: -136.461182
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -31.594
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -14.774
tors. eta vs tors. theta energy: -43.369
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -503.724626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.724626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.008286 (E_RNA)
where:
Base-Base interactions energy: -363.759
where: short stacking energy: -132.147
Base-Backbone interact. energy: -0.001
local terms energy: -141.315185
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -22.404
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -483.750998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.750998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.250118 (E_RNA)
where:
Base-Base interactions energy: -354.415
where: short stacking energy: -133.450
Base-Backbone interact. energy: -0.278
local terms energy: -130.825645
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -26.309
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -44.210
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -481.248304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.248304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.440704 (E_RNA)
where:
Base-Base interactions energy: -349.579
where: short stacking energy: -144.842
Base-Backbone interact. energy: -0.213
local terms energy: -132.648757
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -17.186
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -43.079
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -564.432423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.432423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.779014 (E_RNA)
where:
Base-Base interactions energy: -400.195
where: short stacking energy: -162.666
Base-Backbone interact. energy: -0.012
local terms energy: -164.572807
where:
bonds (distance) C4'-P energy: -29.913
bonds (distance) P-C4' energy: -30.758
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -47.625
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: 8
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -557.070966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.070966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.203743 (E_RNA)
where:
Base-Base interactions energy: -389.805
where: short stacking energy: -154.132
Base-Backbone interact. energy: -0.008
local terms energy: -167.390204
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -53.784
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: 327
Temperature: 1.000000
Total energy: -555.297225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.297225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.997897 (E_RNA)
where:
Base-Base interactions energy: -396.705
where: short stacking energy: -156.652
Base-Backbone interact. energy: -0.105
local terms energy: -159.187868
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -28.418
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -50.561
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: 4, replica: 1
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -528.720809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.720809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.992930 (E_RNA)
where:
Base-Base interactions energy: -375.282
where: short stacking energy: -147.048
Base-Backbone interact. energy: -0.001
local terms energy: -153.710450
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -28.683
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -47.211
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -531.153097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.153097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.242281 (E_RNA)
where:
Base-Base interactions energy: -385.471
where: short stacking energy: -146.146
Base-Backbone interact. energy: -0.055
local terms energy: -146.486011
where:
bonds (distance) C4'-P energy: -21.904
bonds (distance) P-C4' energy: -25.186
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -47.091
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -505.714305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.714305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.432326 (E_RNA)
where:
Base-Base interactions energy: -361.775
where: short stacking energy: -134.882
Base-Backbone interact. energy: -0.044
local terms energy: -144.613396
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -47.467
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -496.383828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.383828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.646525 (E_RNA)
where:
Base-Base interactions energy: -359.147
where: short stacking energy: -131.132
Base-Backbone interact. energy: -0.004
local terms energy: -137.495525
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -28.977
flat angles C4'-P-C4' energy: -22.985
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -501.689124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.689124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.800452 (E_RNA)
where:
Base-Base interactions energy: -358.248
where: short stacking energy: -133.976
Base-Backbone interact. energy: -0.114
local terms energy: -143.437980
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -44.576
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: 9
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -491.407691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.407691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.724489 (E_RNA)
where:
Base-Base interactions energy: -357.874
where: short stacking energy: -134.017
Base-Backbone interact. energy: -0.002
local terms energy: -133.848170
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -475.379235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.379235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.890832 (E_RNA)
where:
Base-Base interactions energy: -351.780
where: short stacking energy: -137.268
Base-Backbone interact. energy: -0.012
local terms energy: -124.099018
where:
bonds (distance) C4'-P energy: -14.568
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -24.636
flat angles P-C4'-P energy: -17.744
tors. eta vs tors. theta energy: -41.471
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -567.546235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.546235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.743850 (E_RNA)
where:
Base-Base interactions energy: -396.066
where: short stacking energy: -154.249
Base-Backbone interact. energy: -0.003
local terms energy: -171.674248
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -33.413
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -27.252
tors. eta vs tors. theta energy: -49.815
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: 10
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -555.482209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.482209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.918566 (E_RNA)
where:
Base-Base interactions energy: -395.703
where: short stacking energy: -155.872
Base-Backbone interact. energy: -0.005
local terms energy: -160.211301
where:
bonds (distance) C4'-P energy: -25.161
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -28.109
tors. eta vs tors. theta energy: -48.983
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: 6
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -546.670638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.670638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.938503 (E_RNA)
where:
Base-Base interactions energy: -383.732
where: short stacking energy: -156.819
Base-Backbone interact. energy: -0.045
local terms energy: -163.161618
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -31.020
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -47.258
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: 1
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -534.601554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.601554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.745703 (E_RNA)
where:
Base-Base interactions energy: -379.584
where: short stacking energy: -144.678
Base-Backbone interact. energy: -0.001
local terms energy: -155.161061
where:
bonds (distance) C4'-P energy: -17.147
bonds (distance) P-C4' energy: -30.961
flat angles C4'-P-C4' energy: -34.046
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -525.634642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.634642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.934823 (E_RNA)
where:
Base-Base interactions energy: -371.698
where: short stacking energy: -140.822
Base-Backbone interact. energy: -0.010
local terms energy: -154.225958
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -45.891
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -513.214735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.214735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.417957 (E_RNA)
where:
Base-Base interactions energy: -376.935
where: short stacking energy: -142.418
Base-Backbone interact. energy: -0.019
local terms energy: -136.463922
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -23.165
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -45.973
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -518.285235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.285235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.953307 (E_RNA)
where:
Base-Base interactions energy: -376.227
where: short stacking energy: -147.528
Base-Backbone interact. energy: -0.001
local terms energy: -143.002684
where:
bonds (distance) C4'-P energy: -23.807
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -15.725
tors. eta vs tors. theta energy: -49.360
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -493.884342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.242857 (E_RNA)
where:
Base-Base interactions energy: -365.879
where: short stacking energy: -137.900
Base-Backbone interact. energy: -0.001
local terms energy: -128.362432
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -17.496
flat angles P-C4'-P energy: -20.328
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -489.468725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.468725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.968084 (E_RNA)
where:
Base-Base interactions energy: -353.600
where: short stacking energy: -137.600
Base-Backbone interact. energy: -1.538
local terms energy: -134.829439
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -37.477
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: 328
Temperature: 1.350000
Total energy: -490.948896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.948896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.483431 (E_RNA)
where:
Base-Base interactions energy: -360.349
where: short stacking energy: -142.695
Base-Backbone interact. energy: -0.030
local terms energy: -131.105067
where:
bonds (distance) C4'-P energy: -16.767
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -45.078
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -558.228687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.228687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.506200 (E_RNA)
where:
Base-Base interactions energy: -404.212
where: short stacking energy: -159.213
Base-Backbone interact. energy: -0.000
local terms energy: -154.545723
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -27.537
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -552.986415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.280114 (E_RNA)
where:
Base-Base interactions energy: -395.999
where: short stacking energy: -147.761
Base-Backbone interact. energy: -0.000
local terms energy: -157.314808
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -47.137
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -544.087738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.087738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.521257 (E_RNA)
where:
Base-Base interactions energy: -384.911
where: short stacking energy: -141.983
Base-Backbone interact. energy: -0.002
local terms energy: -159.607680
where:
bonds (distance) C4'-P energy: -31.972
bonds (distance) P-C4' energy: -21.919
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -27.678
tors. eta vs tors. theta energy: -46.776
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: 4, replica: 7
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -533.221146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.221146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.836193 (E_RNA)
where:
Base-Base interactions energy: -386.805
where: short stacking energy: -150.749
Base-Backbone interact. energy: -0.008
local terms energy: -147.023239
where:
bonds (distance) C4'-P energy: -23.583
bonds (distance) P-C4' energy: -22.049
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -46.409
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -534.063301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.487077 (E_RNA)
where:
Base-Base interactions energy: -380.340
where: short stacking energy: -150.978
Base-Backbone interact. energy: -0.007
local terms energy: -154.139738
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -28.267
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -47.403
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: 329
Temperature: 1.150000
Total energy: -516.159603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.159603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.578227 (E_RNA)
where:
Base-Base interactions energy: -358.634
where: short stacking energy: -143.309
Base-Backbone interact. energy: -0.002
local terms energy: -158.042094
where:
bonds (distance) C4'-P energy: -29.957
bonds (distance) P-C4' energy: -34.229
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -43.964
Dist. restrs. and SS energy: 0.419 (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: 2
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -513.023825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.700736 (E_RNA)
where:
Base-Base interactions energy: -370.519
where: short stacking energy: -143.204
Base-Backbone interact. energy: -0.002
local terms energy: -143.180139
where:
bonds (distance) C4'-P energy: -13.488
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -492.259979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.259979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.683662 (E_RNA)
where:
Base-Base interactions energy: -364.323
where: short stacking energy: -148.222
Base-Backbone interact. energy: -0.021
local terms energy: -128.339071
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -12.927
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -42.632
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -505.713001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.713001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.106603 (E_RNA)
where:
Base-Base interactions energy: -366.883
where: short stacking energy: -137.935
Base-Backbone interact. energy: -0.145
local terms energy: -139.078211
where:
bonds (distance) C4'-P energy: -22.121
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -44.643
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -490.940250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.940250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.654972 (E_RNA)
where:
Base-Base interactions energy: -351.273
where: short stacking energy: -136.917
Base-Backbone interact. energy: -0.319
local terms energy: -140.062477
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -47.561
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: 1, replica: 10
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -554.540583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.540583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.701536 (E_RNA)
where:
Base-Base interactions energy: -394.418
where: short stacking energy: -155.268
Base-Backbone interact. energy: -0.013
local terms energy: -160.271092
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -556.011220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.011220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.197230 (E_RNA)
where:
Base-Base interactions energy: -389.365
where: short stacking energy: -151.134
Base-Backbone interact. energy: -0.101
local terms energy: -166.731567
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -33.918
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -46.340
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: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -541.358563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.358563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.987761 (E_RNA)
where:
Base-Base interactions energy: -385.182
where: short stacking energy: -150.423
Base-Backbone interact. energy: -0.619
local terms energy: -156.186030
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -47.578
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: 4, replica: 6
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -542.349242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.349242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.510945 (E_RNA)
where:
Base-Base interactions energy: -385.228
where: short stacking energy: -149.142
Base-Backbone interact. energy: -0.009
local terms energy: -157.273690
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -49.685
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -522.816480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.816480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.951626 (E_RNA)
where:
Base-Base interactions energy: -373.766
where: short stacking energy: -145.876
Base-Backbone interact. energy: -0.045
local terms energy: -149.140295
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -24.293
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -26.498
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -521.245557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.245557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.394598 (E_RNA)
where:
Base-Base interactions energy: -380.759
where: short stacking energy: -142.054
Base-Backbone interact. energy: -0.476
local terms energy: -140.697963
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -23.484
flat angles P-C4'-P energy: -26.504
tors. eta vs tors. theta energy: -42.935
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -500.884004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.884004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.323388 (E_RNA)
where:
Base-Base interactions energy: -361.941
where: short stacking energy: -136.478
Base-Backbone interact. energy: -0.091
local terms energy: -139.292176
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -41.637
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -510.801147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.801147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.325557 (E_RNA)
where:
Base-Base interactions energy: -373.764
where: short stacking energy: -141.649
Base-Backbone interact. energy: -0.010
local terms energy: -138.550755
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -23.030
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -43.762
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -508.375300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.375300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.612207 (E_RNA)
where:
Base-Base interactions energy: -361.246
where: short stacking energy: -136.672
Base-Backbone interact. energy: -0.007
local terms energy: -147.545258
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -21.636
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.237 (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: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -482.988168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.988168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.792630 (E_RNA)
where:
Base-Base interactions energy: -349.649
where: short stacking energy: -141.566
Base-Backbone interact. energy: -0.033
local terms energy: -134.110759
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -23.270
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -46.391
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: 1, replica: 10
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -561.791820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.791820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.152241 (E_RNA)
where:
Base-Base interactions energy: -397.197
where: short stacking energy: -155.329
Base-Backbone interact. energy: -0.001
local terms energy: -165.034777
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -34.695
flat angles C4'-P-C4' energy: -27.260
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -49.122
Dist. restrs. and SS energy: 0.360 (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: 7
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -550.453060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.453060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.819238 (E_RNA)
where:
Base-Base interactions energy: -387.572
where: short stacking energy: -153.265
Base-Backbone interact. energy: -0.001
local terms energy: -163.247028
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -31.625
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -47.690
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -554.653956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.653956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.812520 (E_RNA)
where:
Base-Base interactions energy: -397.806
where: short stacking energy: -159.946
Base-Backbone interact. energy: -0.002
local terms energy: -157.411539
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -48.794
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -544.965390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.965390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.317370 (E_RNA)
where:
Base-Base interactions energy: -391.644
where: short stacking energy: -150.250
Base-Backbone interact. energy: -0.001
local terms energy: -153.672239
where:
bonds (distance) C4'-P energy: -30.822
bonds (distance) P-C4' energy: -19.658
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -48.905
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: 3
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -530.379915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.379915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.413201 (E_RNA)
where:
Base-Base interactions energy: -374.577
where: short stacking energy: -148.776
Base-Backbone interact. energy: -0.282
local terms energy: -156.554977
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -47.483
Dist. restrs. and SS energy: 1.033 (S_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: -528.641958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.641958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.889175 (E_RNA)
where:
Base-Base interactions energy: -381.770
where: short stacking energy: -152.338
Base-Backbone interact. energy: -0.001
local terms energy: -147.118230
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -25.386
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -515.401722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.401722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.665692 (E_RNA)
where:
Base-Base interactions energy: -369.125
where: short stacking energy: -143.265
Base-Backbone interact. energy: -0.001
local terms energy: -146.859220
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -44.449
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -500.830694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.830694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.968034 (E_RNA)
where:
Base-Base interactions energy: -368.668
where: short stacking energy: -137.997
Base-Backbone interact. energy: -0.002
local terms energy: -134.839984
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -41.818
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -495.909669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.909669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.357483 (E_RNA)
where:
Base-Base interactions energy: -369.556
where: short stacking energy: -139.471
Base-Backbone interact. energy: -0.002
local terms energy: -127.799847
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -47.833
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: 10, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -488.054794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.054794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.642634 (E_RNA)
where:
Base-Base interactions energy: -341.500
where: short stacking energy: -127.976
Base-Backbone interact. energy: -0.002
local terms energy: -147.140899
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -25.301
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -41.877
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: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -558.444283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.444283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.454950 (E_RNA)
where:
Base-Base interactions energy: -397.633
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.291
local terms energy: -160.530876
where:
bonds (distance) C4'-P energy: -31.402
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -28.276
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -49.949
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -553.549691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.749401 (E_RNA)
where:
Base-Base interactions energy: -396.935
where: short stacking energy: -156.732
Base-Backbone interact. energy: -0.137
local terms energy: -158.340288
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -34.889
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -48.414
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -547.179109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.179109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.401942 (E_RNA)
where:
Base-Base interactions energy: -380.104
where: short stacking energy: -148.238
Base-Backbone interact. energy: -0.001
local terms energy: -167.490460
where:
bonds (distance) C4'-P energy: -31.680
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -27.000
tors. eta vs tors. theta energy: -50.506
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -541.876886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.876886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.090689 (E_RNA)
where:
Base-Base interactions energy: -383.272
where: short stacking energy: -151.575
Base-Backbone interact. energy: -0.415
local terms energy: -159.722245
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -49.458
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -523.255530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.255530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.895720 (E_RNA)
where:
Base-Base interactions energy: -375.039
where: short stacking energy: -149.006
Base-Backbone interact. energy: -0.240
local terms energy: -148.964046
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -45.598
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -526.590082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.590082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.743906 (E_RNA)
where:
Base-Base interactions energy: -372.539
where: short stacking energy: -142.487
Base-Backbone interact. energy: -0.004
local terms energy: -154.200927
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -24.383
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -49.357
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: 7, replica: 9
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -499.668433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.668433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.872102 (E_RNA)
where:
Base-Base interactions energy: -366.962
where: short stacking energy: -136.471
Base-Backbone interact. energy: -0.115
local terms energy: -132.795109
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -45.134
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: 1
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -505.345681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.345681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.573491 (E_RNA)
where:
Base-Base interactions energy: -362.529
where: short stacking energy: -136.465
Base-Backbone interact. energy: -0.354
local terms energy: -143.926711
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -26.446
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -506.834513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.834513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.473063 (E_RNA)
where:
Base-Base interactions energy: -360.766
where: short stacking energy: -140.417
Base-Backbone interact. energy: -0.398
local terms energy: -147.308862
where:
bonds (distance) C4'-P energy: -22.814
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -43.753
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -484.684909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.684909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.930181 (E_RNA)
where:
Base-Base interactions energy: -349.528
where: short stacking energy: -128.719
Base-Backbone interact. energy: -0.496
local terms energy: -134.906292
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -24.003
flat angles P-C4'-P energy: -23.956
tors. eta vs tors. theta energy: -39.584
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: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -567.088877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.088877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.841965 (E_RNA)
where:
Base-Base interactions energy: -397.937
where: short stacking energy: -160.147
Base-Backbone interact. energy: -0.002
local terms energy: -169.902914
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -28.105
tors. eta vs tors. theta energy: -48.778
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: 2, replica: 10
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -546.296713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.296713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.776440 (E_RNA)
where:
Base-Base interactions energy: -392.454
where: short stacking energy: -152.407
Base-Backbone interact. energy: -0.822
local terms energy: -154.500025
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -48.784
Dist. restrs. and SS energy: 1.480 (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: 6
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -548.238690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.238690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.448907 (E_RNA)
where:
Base-Base interactions energy: -396.356
where: short stacking energy: -153.997
Base-Backbone interact. energy: -0.016
local terms energy: -152.076875
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -44.397
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: 333
Temperature: 1.050000
Total energy: -535.690169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.690169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.111656 (E_RNA)
where:
Base-Base interactions energy: -387.709
where: short stacking energy: -149.716
Base-Backbone interact. energy: -0.123
local terms energy: -148.699077
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -45.689
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -526.823482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.823482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.031242 (E_RNA)
where:
Base-Base interactions energy: -375.424
where: short stacking energy: -146.929
Base-Backbone interact. energy: -0.003
local terms energy: -152.675948
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -46.408
Dist. restrs. and SS energy: 1.208 (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: 3
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -525.079335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.079335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.682200 (E_RNA)
where:
Base-Base interactions energy: -386.102
where: short stacking energy: -149.966
Base-Backbone interact. energy: -0.002
local terms energy: -139.578182
where:
bonds (distance) C4'-P energy: -21.037
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -26.163
tors. eta vs tors. theta energy: -46.943
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: 7, replica: 9
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -515.691328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.691328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.047348 (E_RNA)
where:
Base-Base interactions energy: -379.895
where: short stacking energy: -145.459
Base-Backbone interact. energy: -0.002
local terms energy: -137.516622
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -19.628
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -44.479
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -514.992196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.992196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.164065 (E_RNA)
where:
Base-Base interactions energy: -375.214
where: short stacking energy: -145.637
Base-Backbone interact. energy: -0.010
local terms energy: -139.939328
where:
bonds (distance) C4'-P energy: -14.171
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -46.145
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -504.007337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.007337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.232611 (E_RNA)
where:
Base-Base interactions energy: -366.503
where: short stacking energy: -139.148
Base-Backbone interact. energy: -0.053
local terms energy: -139.549657
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -44.535
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -477.881309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.881309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.694589 (E_RNA)
where:
Base-Base interactions energy: -343.968
where: short stacking energy: -131.692
Base-Backbone interact. energy: -0.590
local terms energy: -134.137518
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -21.467
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -44.405
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -563.567145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.567145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.833164 (E_RNA)
where:
Base-Base interactions energy: -400.256
where: short stacking energy: -154.131
Base-Backbone interact. energy: -0.020
local terms energy: -164.920970
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -34.623
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -553.632043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.632043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.942390 (E_RNA)
where:
Base-Base interactions energy: -393.522
where: short stacking energy: -152.243
Base-Backbone interact. energy: -0.465
local terms energy: -159.956199
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -47.866
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: 334
Temperature: 1.000000
Total energy: -541.237740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.586356 (E_RNA)
where:
Base-Base interactions energy: -391.443
where: short stacking energy: -153.299
Base-Backbone interact. energy: -0.305
local terms energy: -149.838128
where:
bonds (distance) C4'-P energy: -22.456
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -48.450
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -541.623219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.623219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.846976 (E_RNA)
where:
Base-Base interactions energy: -383.928
where: short stacking energy: -154.932
Base-Backbone interact. energy: -0.001
local terms energy: -157.918021
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -531.162119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.420956 (E_RNA)
where:
Base-Base interactions energy: -385.817
where: short stacking energy: -152.305
Base-Backbone interact. energy: -0.440
local terms energy: -145.163386
where:
bonds (distance) C4'-P energy: -19.055
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -516.797083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.797083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.935844 (E_RNA)
where:
Base-Base interactions energy: -369.082
where: short stacking energy: -142.342
Base-Backbone interact. energy: -0.115
local terms energy: -147.738304
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -43.727
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: 7, replica: 9
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -516.160365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.160365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.544065 (E_RNA)
where:
Base-Base interactions energy: -375.867
where: short stacking energy: -148.355
Base-Backbone interact. energy: -0.265
local terms energy: -140.411402
where:
bonds (distance) C4'-P energy: -18.232
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -48.028
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: 4
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -515.447056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.447056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.826220 (E_RNA)
where:
Base-Base interactions energy: -375.699
where: short stacking energy: -150.214
Base-Backbone interact. energy: -0.005
local terms energy: -140.122211
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -24.894
flat angles P-C4'-P energy: -17.762
tors. eta vs tors. theta energy: -48.295
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: 9, replica: 2
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -492.183603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.183603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.264450 (E_RNA)
where:
Base-Base interactions energy: -366.424
where: short stacking energy: -136.413
Base-Backbone interact. energy: -0.012
local terms energy: -126.828468
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -25.366
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -42.509
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: 10, replica: 1
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -481.175995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.175995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.666289 (E_RNA)
where:
Base-Base interactions energy: -355.029
where: short stacking energy: -134.781
Base-Backbone interact. energy: -0.252
local terms energy: -127.385674
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -23.265
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -42.708
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -563.572730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.572730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.140219 (E_RNA)
where:
Base-Base interactions energy: -407.945
where: short stacking energy: -159.682
Base-Backbone interact. energy: -0.341
local terms energy: -158.457098
where:
bonds (distance) C4'-P energy: -25.087
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -51.071
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -546.598954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.598954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.805796 (E_RNA)
where:
Base-Base interactions energy: -393.466
where: short stacking energy: -150.062
Base-Backbone interact. energy: -0.119
local terms energy: -153.220690
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -46.904
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: 7
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -549.856854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.856854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.928987 (E_RNA)
where:
Base-Base interactions energy: -388.552
where: short stacking energy: -150.055
Base-Backbone interact. energy: -0.003
local terms energy: -161.374186
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -35.449
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -45.852
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -531.369658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.369658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.588356 (E_RNA)
where:
Base-Base interactions energy: -386.934
where: short stacking energy: -152.532
Base-Backbone interact. energy: -0.011
local terms energy: -146.109461
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -15.673
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -526.995244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.995244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.265443 (E_RNA)
where:
Base-Base interactions energy: -373.560
where: short stacking energy: -141.780
Base-Backbone interact. energy: -0.382
local terms energy: -153.323776
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -518.517661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.517661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.089862 (E_RNA)
where:
Base-Base interactions energy: -373.322
where: short stacking energy: -139.427
Base-Backbone interact. energy: -0.005
local terms energy: -145.762893
where:
bonds (distance) C4'-P energy: -19.904
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -42.750
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -519.302670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.302670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.151216 (E_RNA)
where:
Base-Base interactions energy: -369.329
where: short stacking energy: -144.692
Base-Backbone interact. energy: -0.122
local terms energy: -150.917169
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -488.984266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.984266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.693197 (E_RNA)
where:
Base-Base interactions energy: -354.882
where: short stacking energy: -131.904
Base-Backbone interact. energy: -0.038
local terms energy: -134.772999
where:
bonds (distance) C4'-P energy: -24.533
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -26.836
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -45.316
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -499.521813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.521813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.808620 (E_RNA)
where:
Base-Base interactions energy: -360.125
where: short stacking energy: -136.344
Base-Backbone interact. energy: -0.201
local terms energy: -139.482214
where:
bonds (distance) C4'-P energy: -24.043
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -41.488
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: 1
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -488.103610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.103610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.425278 (E_RNA)
where:
Base-Base interactions energy: -357.297
where: short stacking energy: -131.879
Base-Backbone interact. energy: -0.357
local terms energy: -130.770713
where:
bonds (distance) C4'-P energy: -15.102
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -41.307
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: 1, replica: 6
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -554.697697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.697697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.363490 (E_RNA)
where:
Base-Base interactions energy: -394.760
where: short stacking energy: -161.784
Base-Backbone interact. energy: -0.001
local terms energy: -160.602361
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -48.735
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: 2, replica: 10
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -556.802912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.802912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.020559 (E_RNA)
where:
Base-Base interactions energy: -392.766
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.004
local terms energy: -164.250715
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -49.421
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: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -535.964565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.964565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.314741 (E_RNA)
where:
Base-Base interactions energy: -383.164
where: short stacking energy: -149.403
Base-Backbone interact. energy: -0.008
local terms energy: -154.629236
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -539.116431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.116431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.378673 (E_RNA)
where:
Base-Base interactions energy: -385.308
where: short stacking energy: -156.491
Base-Backbone interact. energy: -0.051
local terms energy: -154.019141
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -35.600
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -50.069
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -527.092140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.092140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.882568 (E_RNA)
where:
Base-Base interactions energy: -391.621
where: short stacking energy: -149.108
Base-Backbone interact. energy: -0.005
local terms energy: -136.257320
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -24.963
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -518.347518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.754605 (E_RNA)
where:
Base-Base interactions energy: -373.202
where: short stacking energy: -142.547
Base-Backbone interact. energy: -0.014
local terms energy: -145.538377
where:
bonds (distance) C4'-P energy: -22.930
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -23.270
tors. eta vs tors. theta energy: -45.693
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -514.290584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.290584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.488828 (E_RNA)
where:
Base-Base interactions energy: -374.487
where: short stacking energy: -145.357
Base-Backbone interact. energy: -0.116
local terms energy: -139.885935
where:
bonds (distance) C4'-P energy: -23.415
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -42.420
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -515.575231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.575231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.730311 (E_RNA)
where:
Base-Base interactions energy: -380.188
where: short stacking energy: -146.596
Base-Backbone interact. energy: 0.609
local terms energy: -136.152057
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -46.191
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -490.941366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.941366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.434006 (E_RNA)
where:
Base-Base interactions energy: -373.177
where: short stacking energy: -139.628
Base-Backbone interact. energy: -0.108
local terms energy: -118.148758
where:
bonds (distance) C4'-P energy: -11.145
bonds (distance) P-C4' energy: -22.474
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -44.688
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -477.938201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.938201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.143552 (E_RNA)
where:
Base-Base interactions energy: -353.345
where: short stacking energy: -137.608
Base-Backbone interact. energy: -0.014
local terms energy: -124.784858
where:
bonds (distance) C4'-P energy: -12.782
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -40.437
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -569.024833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.024833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.571382 (E_RNA)
where:
Base-Base interactions energy: -405.687
where: short stacking energy: -161.525
Base-Backbone interact. energy: -0.171
local terms energy: -163.713332
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -26.136
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -51.093
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: 2, replica: 10
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -549.640646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.640646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.834298 (E_RNA)
where:
Base-Base interactions energy: -390.258
where: short stacking energy: -156.422
Base-Backbone interact. energy: -0.002
local terms energy: -159.574306
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -49.709
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -551.781572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.781572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.606962 (E_RNA)
where:
Base-Base interactions energy: -389.717
where: short stacking energy: -153.239
Base-Backbone interact. energy: -0.000
local terms energy: -164.488889
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -35.490
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -534.198235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.198235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.663339 (E_RNA)
where:
Base-Base interactions energy: -380.655
where: short stacking energy: -143.616
Base-Backbone interact. energy: -0.000
local terms energy: -154.007952
where:
bonds (distance) C4'-P energy: -18.881
bonds (distance) P-C4' energy: -32.513
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -48.319
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: 9
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -531.608275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.608275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.155685 (E_RNA)
where:
Base-Base interactions energy: -383.201
where: short stacking energy: -152.422
Base-Backbone interact. energy: -0.001
local terms energy: -148.954543
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -50.739
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -520.541103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.541103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.118311 (E_RNA)
where:
Base-Base interactions energy: -380.119
where: short stacking energy: -153.543
Base-Backbone interact. energy: -0.016
local terms energy: -140.982593
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -21.118
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -46.410
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -503.503168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.640524 (E_RNA)
where:
Base-Base interactions energy: -361.497
where: short stacking energy: -136.954
Base-Backbone interact. energy: -0.002
local terms energy: -143.141610
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -28.382
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -43.282
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: 8, replica: 1
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -485.484118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.484118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.645121 (E_RNA)
where:
Base-Base interactions energy: -359.403
where: short stacking energy: -141.152
Base-Backbone interact. energy: -0.036
local terms energy: -126.206314
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -24.228
flat angles P-C4'-P energy: -16.977
tors. eta vs tors. theta energy: -45.496
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -494.415157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.415157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.533089 (E_RNA)
where:
Base-Base interactions energy: -363.981
where: short stacking energy: -137.059
Base-Backbone interact. energy: -0.038
local terms energy: -130.513969
where:
bonds (distance) C4'-P energy: -16.473
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -43.731
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: 10, replica: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -480.564299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.564299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.921797 (E_RNA)
where:
Base-Base interactions energy: -354.483
where: short stacking energy: -133.254
Base-Backbone interact. energy: 0.402
local terms energy: -126.841236
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -19.502
flat angles C4'-P-C4' energy: -22.002
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -40.835
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -557.316619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.508795 (E_RNA)
where:
Base-Base interactions energy: -399.792
where: short stacking energy: -152.512
Base-Backbone interact. energy: -0.089
local terms energy: -157.627153
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -48.829
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: 6
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -559.681484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.681484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.862016 (E_RNA)
where:
Base-Base interactions energy: -397.640
where: short stacking energy: -158.226
Base-Backbone interact. energy: -0.292
local terms energy: -162.137111
where:
bonds (distance) C4'-P energy: -29.620
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -46.942
Dist. restrs. and SS energy: 0.181 (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: 7
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -538.845258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.845258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.310773 (E_RNA)
where:
Base-Base interactions energy: -386.828
where: short stacking energy: -147.253
Base-Backbone interact. energy: -0.005
local terms energy: -152.478298
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -50.552
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: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -527.397567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.397567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.957265 (E_RNA)
where:
Base-Base interactions energy: -372.549
where: short stacking energy: -143.669
Base-Backbone interact. energy: -0.001
local terms energy: -155.407383
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -46.581
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: 5, replica: 9
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -522.447226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.046651 (E_RNA)
where:
Base-Base interactions energy: -370.949
where: short stacking energy: -142.543
Base-Backbone interact. energy: -0.591
local terms energy: -151.506050
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -24.688
flat angles C4'-P-C4' energy: -35.387
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -43.673
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: 2
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -522.640090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.640090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.014462 (E_RNA)
where:
Base-Base interactions energy: -372.858
where: short stacking energy: -137.522
Base-Backbone interact. energy: -0.003
local terms energy: -150.153574
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -26.374
tors. eta vs tors. theta energy: -45.913
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -508.673207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.673207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.896553 (E_RNA)
where:
Base-Base interactions energy: -368.085
where: short stacking energy: -143.029
Base-Backbone interact. energy: -0.002
local terms energy: -140.809403
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -41.641
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -513.942956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.715724 (E_RNA)
where:
Base-Base interactions energy: -377.272
where: short stacking energy: -141.840
Base-Backbone interact. energy: -0.007
local terms energy: -137.743775
where:
bonds (distance) C4'-P energy: -15.186
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -43.665
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -479.984535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.984535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.346131 (E_RNA)
where:
Base-Base interactions energy: -352.248
where: short stacking energy: -131.881
Base-Backbone interact. energy: 0.230
local terms energy: -128.663093
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -40.657
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -489.988830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.988830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.855069 (E_RNA)
where:
Base-Base interactions energy: -358.656
where: short stacking energy: -139.131
Base-Backbone interact. energy: -0.235
local terms energy: -131.964457
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -40.380
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: 339
Temperature: 0.900000
Total energy: -568.092803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.092803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.464394 (E_RNA)
where:
Base-Base interactions energy: -394.856
where: short stacking energy: -158.497
Base-Backbone interact. energy: -0.001
local terms energy: -173.607793
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -27.575
tors. eta vs tors. theta energy: -48.706
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -549.852619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.852619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.954575 (E_RNA)
where:
Base-Base interactions energy: -394.548
where: short stacking energy: -147.846
Base-Backbone interact. energy: -0.001
local terms energy: -156.406264
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -21.974
tors. eta vs tors. theta energy: -50.550
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: 3, replica: 6
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -532.158243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.158243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.576088 (E_RNA)
where:
Base-Base interactions energy: -396.859
where: short stacking energy: -150.869
Base-Backbone interact. energy: -0.002
local terms energy: -137.255601
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -22.063
flat angles C4'-P-C4' energy: -24.851
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -45.794
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -528.063925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.063925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.454006 (E_RNA)
where:
Base-Base interactions energy: -379.106
where: short stacking energy: -146.736
Base-Backbone interact. energy: -0.076
local terms energy: -149.271818
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -46.660
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -537.686070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.686070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.461969 (E_RNA)
where:
Base-Base interactions energy: -387.268
where: short stacking energy: -150.288
Base-Backbone interact. energy: -0.005
local terms energy: -151.189386
where:
bonds (distance) C4'-P energy: -25.491
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -28.167
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -51.282
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -532.273997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.273997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.370945 (E_RNA)
where:
Base-Base interactions energy: -377.673
where: short stacking energy: -145.316
Base-Backbone interact. energy: -0.001
local terms energy: -154.696922
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -512.812646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.024076 (E_RNA)
where:
Base-Base interactions energy: -372.391
where: short stacking energy: -145.798
Base-Backbone interact. energy: -0.615
local terms energy: -140.018222
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -25.304
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -45.947
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -503.278332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.278332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.397645 (E_RNA)
where:
Base-Base interactions energy: -356.756
where: short stacking energy: -135.023
Base-Backbone interact. energy: 0.114
local terms energy: -146.756035
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -503.020609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.020609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.342535 (E_RNA)
where:
Base-Base interactions energy: -364.050
where: short stacking energy: -140.648
Base-Backbone interact. energy: -0.001
local terms energy: -139.290872
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -18.564
tors. eta vs tors. theta energy: -44.387
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -477.696513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.696513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.133828 (E_RNA)
where:
Base-Base interactions energy: -346.397
where: short stacking energy: -131.461
Base-Backbone interact. energy: -0.068
local terms energy: -131.668696
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -25.834
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -42.108
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: 1, replica: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -552.851444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.962142 (E_RNA)
where:
Base-Base interactions energy: -397.171
where: short stacking energy: -157.312
Base-Backbone interact. energy: -0.005
local terms energy: -155.785658
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -555.496715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.496715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.625943 (E_RNA)
where:
Base-Base interactions energy: -402.533
where: short stacking energy: -157.818
Base-Backbone interact. energy: -0.001
local terms energy: -153.467150
where:
bonds (distance) C4'-P energy: -25.765
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -46.608
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -537.250488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.250488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.567097 (E_RNA)
where:
Base-Base interactions energy: -386.973
where: short stacking energy: -150.128
Base-Backbone interact. energy: -0.001
local terms energy: -151.756730
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -537.279174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.279174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.610257 (E_RNA)
where:
Base-Base interactions energy: -386.187
where: short stacking energy: -149.530
Base-Backbone interact. energy: -0.160
local terms energy: -151.263787
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -31.990
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -46.016
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -529.374030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.374030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.597382 (E_RNA)
where:
Base-Base interactions energy: -372.562
where: short stacking energy: -145.991
Base-Backbone interact. energy: 1.295
local terms energy: -158.330415
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -516.138653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.138653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.431944 (E_RNA)
where:
Base-Base interactions energy: -367.902
where: short stacking energy: -141.368
Base-Backbone interact. energy: -0.294
local terms energy: -148.277347
where:
bonds (distance) C4'-P energy: -31.498
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -41.340
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -494.247302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.247302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.698712 (E_RNA)
where:
Base-Base interactions energy: -360.685
where: short stacking energy: -141.473
Base-Backbone interact. energy: -0.004
local terms energy: -134.009226
where:
bonds (distance) C4'-P energy: -12.263
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -43.254
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -506.402100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.402100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.000505 (E_RNA)
where:
Base-Base interactions energy: -373.593
where: short stacking energy: -143.659
Base-Backbone interact. energy: -0.116
local terms energy: -133.290871
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -17.951
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -44.617
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: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -487.305720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.305720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.721069 (E_RNA)
where:
Base-Base interactions energy: -352.217
where: short stacking energy: -130.858
Base-Backbone interact. energy: -0.040
local terms energy: -135.464721
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -46.983
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: 1
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -495.983494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.983494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.236953 (E_RNA)
where:
Base-Base interactions energy: -347.168
where: short stacking energy: -134.742
Base-Backbone interact. energy: -0.274
local terms energy: -149.250744
where:
bonds (distance) C4'-P energy: -25.504
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -42.027
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -559.245471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.245471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.321297 (E_RNA)
where:
Base-Base interactions energy: -388.921
where: short stacking energy: -152.067
Base-Backbone interact. energy: -0.211
local terms energy: -170.188981
where:
bonds (distance) C4'-P energy: -32.091
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -27.777
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -553.373726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.373726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.469930 (E_RNA)
where:
Base-Base interactions energy: -391.756
where: short stacking energy: -151.381
Base-Backbone interact. energy: -0.634
local terms energy: -161.079879
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -47.718
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: 341
Temperature: 1.000000
Total energy: -542.502952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.899599 (E_RNA)
where:
Base-Base interactions energy: -389.399
where: short stacking energy: -153.337
Base-Backbone interact. energy: -0.386
local terms energy: -153.114835
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -45.833
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: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -534.387914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.387914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.703649 (E_RNA)
where:
Base-Base interactions energy: -375.613
where: short stacking energy: -140.602
Base-Backbone interact. energy: -0.010
local terms energy: -159.080980
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -46.666
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -525.248818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.248818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.449100 (E_RNA)
where:
Base-Base interactions energy: -371.409
where: short stacking energy: -134.923
Base-Backbone interact. energy: 0.041
local terms energy: -154.080599
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -44.830
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: 3
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -524.835393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.835393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.981777 (E_RNA)
where:
Base-Base interactions energy: -370.001
where: short stacking energy: -140.912
Base-Backbone interact. energy: -0.001
local terms energy: -155.038452
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -47.495
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -479.609741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.609741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.369097 (E_RNA)
where:
Base-Base interactions energy: -343.143
where: short stacking energy: -131.203
Base-Backbone interact. energy: 1.333
local terms energy: -138.558834
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -39.207
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -501.406774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.406774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.660759 (E_RNA)
where:
Base-Base interactions energy: -374.283
where: short stacking energy: -143.866
Base-Backbone interact. energy: -0.008
local terms energy: -127.392525
where:
bonds (distance) C4'-P energy: -21.708
bonds (distance) P-C4' energy: -18.535
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -17.668
tors. eta vs tors. theta energy: -40.803
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -495.097604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.097604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.380314 (E_RNA)
where:
Base-Base interactions energy: -357.422
where: short stacking energy: -143.927
Base-Backbone interact. energy: 0.446
local terms energy: -139.404341
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -24.875
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -43.780
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: 1
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -520.928585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.327659 (E_RNA)
where:
Base-Base interactions energy: -375.150
where: short stacking energy: -147.179
Base-Backbone interact. energy: -0.122
local terms energy: -146.055948
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -25.752
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -545.964669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.964669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.271942 (E_RNA)
where:
Base-Base interactions energy: -390.650
where: short stacking energy: -155.314
Base-Backbone interact. energy: -0.001
local terms energy: -155.620458
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -551.299665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.299665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.484964 (E_RNA)
where:
Base-Base interactions energy: -391.739
where: short stacking energy: -152.811
Base-Backbone interact. energy: -0.118
local terms energy: -159.628108
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -46.197
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -548.132580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.296728 (E_RNA)
where:
Base-Base interactions energy: -386.923
where: short stacking energy: -154.816
Base-Backbone interact. energy: -0.043
local terms energy: -161.330699
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -31.145
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -48.991
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -534.395669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.395669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.680016 (E_RNA)
where:
Base-Base interactions energy: -382.393
where: short stacking energy: -152.715
Base-Backbone interact. energy: -0.002
local terms energy: -152.517411
where:
bonds (distance) C4'-P energy: -20.198
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -532.531337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.531337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.665660 (E_RNA)
where:
Base-Base interactions energy: -377.147
where: short stacking energy: -143.413
Base-Backbone interact. energy: -0.213
local terms energy: -155.305621
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -31.382
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -523.634326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.897003 (E_RNA)
where:
Base-Base interactions energy: -381.370
where: short stacking energy: -149.204
Base-Backbone interact. energy: -0.003
local terms energy: -142.524458
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -47.433
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: 8
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -526.805233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.805233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.013139 (E_RNA)
where:
Base-Base interactions energy: -382.543
where: short stacking energy: -150.309
Base-Backbone interact. energy: -0.245
local terms energy: -144.810174
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -28.886
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -45.785
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -506.179412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.179412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.885833 (E_RNA)
where:
Base-Base interactions energy: -364.333
where: short stacking energy: -144.968
Base-Backbone interact. energy: 0.347
local terms energy: -142.900617
where:
bonds (distance) C4'-P energy: -21.297
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -32.562
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -45.002
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -500.557105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.557105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.754097 (E_RNA)
where:
Base-Base interactions energy: -360.752
where: short stacking energy: -138.260
Base-Backbone interact. energy: -0.121
local terms energy: -139.881104
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -23.959
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -43.486
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: 10, replica: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -484.348426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.348426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.983139 (E_RNA)
where:
Base-Base interactions energy: -354.119
where: short stacking energy: -139.325
Base-Backbone interact. energy: -0.003
local terms energy: -130.860887
where:
bonds (distance) C4'-P energy: -14.481
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -17.358
tors. eta vs tors. theta energy: -46.796
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -556.300407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.300407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.733478 (E_RNA)
where:
Base-Base interactions energy: -400.525
where: short stacking energy: -153.095
Base-Backbone interact. energy: -0.001
local terms energy: -156.207025
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -22.382
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -48.033
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: 2, replica: 7
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -553.636781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.636781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.786909 (E_RNA)
where:
Base-Base interactions energy: -389.737
where: short stacking energy: -151.753
Base-Backbone interact. energy: -0.290
local terms energy: -163.760622
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -49.476
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: 9
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -556.851975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.851975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.494688 (E_RNA)
where:
Base-Base interactions energy: -396.879
where: short stacking energy: -154.743
Base-Backbone interact. energy: -0.002
local terms energy: -160.614202
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -49.256
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: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -535.615831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.976000 (E_RNA)
where:
Base-Base interactions energy: -388.211
where: short stacking energy: -149.127
Base-Backbone interact. energy: -0.028
local terms energy: -148.159284
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -24.517
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -46.273
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -530.356886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.356886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.526184 (E_RNA)
where:
Base-Base interactions energy: -382.911
where: short stacking energy: -146.036
Base-Backbone interact. energy: -0.787
local terms energy: -147.660742
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -540.221484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.221484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.420476 (E_RNA)
where:
Base-Base interactions energy: -375.159
where: short stacking energy: -147.645
Base-Backbone interact. energy: -0.004
local terms energy: -165.257484
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -48.219
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: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -519.152283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.152283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.675290 (E_RNA)
where:
Base-Base interactions energy: -382.554
where: short stacking energy: -145.521
Base-Backbone interact. energy: -0.219
local terms energy: -136.901837
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -44.888
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -489.184274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.184274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.517143 (E_RNA)
where:
Base-Base interactions energy: -353.682
where: short stacking energy: -126.358
Base-Backbone interact. energy: -0.095
local terms energy: -135.739567
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -27.101
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -38.862
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: 1
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -507.247658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.247658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.712177 (E_RNA)
where:
Base-Base interactions energy: -365.089
where: short stacking energy: -138.653
Base-Backbone interact. energy: -0.368
local terms energy: -142.255358
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -24.291
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -44.247
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: 5
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -477.590238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.590238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.889520 (E_RNA)
where:
Base-Base interactions energy: -346.138
where: short stacking energy: -130.375
Base-Backbone interact. energy: -0.093
local terms energy: -131.658248
where:
bonds (distance) C4'-P energy: -14.609
bonds (distance) P-C4' energy: -21.875
flat angles C4'-P-C4' energy: -28.110
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -47.661
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -569.801402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.801402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.366569 (E_RNA)
where:
Base-Base interactions energy: -406.682
where: short stacking energy: -157.253
Base-Backbone interact. energy: -0.001
local terms energy: -163.683621
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -50.385
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: 7
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -553.532346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.532346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.904964 (E_RNA)
where:
Base-Base interactions energy: -387.468
where: short stacking energy: -153.661
Base-Backbone interact. energy: -0.001
local terms energy: -166.435478
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -35.305
flat angles C4'-P-C4' energy: -34.494
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -542.686584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.686584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.842279 (E_RNA)
where:
Base-Base interactions energy: -385.429
where: short stacking energy: -151.172
Base-Backbone interact. energy: -0.001
local terms energy: -157.412386
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -23.369
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -47.221
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: 3
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -527.526150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.526150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.151628 (E_RNA)
where:
Base-Base interactions energy: -387.560
where: short stacking energy: -151.919
Base-Backbone interact. energy: -0.165
local terms energy: -141.426059
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -46.242
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -532.080565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.080565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.472809 (E_RNA)
where:
Base-Base interactions energy: -383.347
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.293
local terms energy: -149.714814
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -46.421
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -509.848663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.848663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.750462 (E_RNA)
where:
Base-Base interactions energy: -372.009
where: short stacking energy: -141.078
Base-Backbone interact. energy: -0.001
local terms energy: -140.103171
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -21.462
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -522.180009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.180009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.551835 (E_RNA)
where:
Base-Base interactions energy: -373.749
where: short stacking energy: -143.285
Base-Backbone interact. energy: -0.000
local terms energy: -148.802145
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -487.695781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.695781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.081735 (E_RNA)
where:
Base-Base interactions energy: -350.575
where: short stacking energy: -131.502
Base-Backbone interact. energy: -0.033
local terms energy: -137.474068
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -35.482
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -478.539564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.539564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.908449 (E_RNA)
where:
Base-Base interactions energy: -349.516
where: short stacking energy: -135.956
Base-Backbone interact. energy: -0.004
local terms energy: -129.388349
where:
bonds (distance) C4'-P energy: -16.942
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -40.439
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: 1
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -481.736232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.736232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.294580 (E_RNA)
where:
Base-Base interactions energy: -350.400
where: short stacking energy: -130.770
Base-Backbone interact. energy: -0.017
local terms energy: -131.876953
where:
bonds (distance) C4'-P energy: -21.180
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -555.294656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.294656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.438359 (E_RNA)
where:
Base-Base interactions energy: -399.707
where: short stacking energy: -156.424
Base-Backbone interact. energy: -0.001
local terms energy: -155.730255
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -51.444
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: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -553.210759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.210759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.380647 (E_RNA)
where:
Base-Base interactions energy: -398.504
where: short stacking energy: -151.134
Base-Backbone interact. energy: -0.021
local terms energy: -154.855767
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -48.337
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: 9
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -533.614240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.614240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.639811 (E_RNA)
where:
Base-Base interactions energy: -385.536
where: short stacking energy: -149.926
Base-Backbone interact. energy: -0.085
local terms energy: -149.019289
where:
bonds (distance) C4'-P energy: -28.377
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -48.262
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: 4, replica: 8
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -541.616559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.616559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.907001 (E_RNA)
where:
Base-Base interactions energy: -380.726
where: short stacking energy: -154.725
Base-Backbone interact. energy: -0.002
local terms energy: -161.179010
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -36.063
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -49.903
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: 5, replica: 3
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -519.558890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.558890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.015400 (E_RNA)
where:
Base-Base interactions energy: -372.871
where: short stacking energy: -145.168
Base-Backbone interact. energy: -0.035
local terms energy: -147.109444
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -49.308
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -530.343845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.513431 (E_RNA)
where:
Base-Base interactions energy: -373.222
where: short stacking energy: -149.192
Base-Backbone interact. energy: -0.000
local terms energy: -157.290688
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -27.489
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -526.921866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.921866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.735575 (E_RNA)
where:
Base-Base interactions energy: -385.369
where: short stacking energy: -155.563
Base-Backbone interact. energy: -0.004
local terms energy: -142.788015
where:
bonds (distance) C4'-P energy: -20.120
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -45.583
Dist. restrs. and SS energy: 0.814 (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: 5
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -493.286418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.286418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.830369 (E_RNA)
where:
Base-Base interactions energy: -361.505
where: short stacking energy: -139.964
Base-Backbone interact. energy: -0.722
local terms energy: -131.603714
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -42.252
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: 345
Temperature: 1.300000
Total energy: -475.228115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.228115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.930861 (E_RNA)
where:
Base-Base interactions energy: -346.774
where: short stacking energy: -128.365
Base-Backbone interact. energy: -0.005
local terms energy: -129.152088
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -23.931
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -41.623
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: 1
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -490.230791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.230791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.910573 (E_RNA)
where:
Base-Base interactions energy: -358.372
where: short stacking energy: -136.317
Base-Backbone interact. energy: -0.165
local terms energy: -132.373249
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -40.137
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -561.284801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.284801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.339297 (E_RNA)
where:
Base-Base interactions energy: -401.546
where: short stacking energy: -157.365
Base-Backbone interact. energy: -0.046
local terms energy: -159.748153
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -36.088
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -547.200093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.976556 (E_RNA)
where:
Base-Base interactions energy: -389.410
where: short stacking energy: -160.620
Base-Backbone interact. energy: -0.001
local terms energy: -158.565230
where:
bonds (distance) C4'-P energy: -32.820
bonds (distance) P-C4' energy: -20.542
flat angles C4'-P-C4' energy: -35.178
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -47.784
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -541.370686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.370686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.518680 (E_RNA)
where:
Base-Base interactions energy: -381.336
where: short stacking energy: -144.156
Base-Backbone interact. energy: -0.014
local terms energy: -160.281178
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -48.686
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -544.018588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.018588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.158933 (E_RNA)
where:
Base-Base interactions energy: -385.568
where: short stacking energy: -151.712
Base-Backbone interact. energy: -0.008
local terms energy: -158.582376
where:
bonds (distance) C4'-P energy: -30.176
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -534.408873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.408873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.625933 (E_RNA)
where:
Base-Base interactions energy: -385.625
where: short stacking energy: -155.083
Base-Backbone interact. energy: -0.001
local terms energy: -148.999631
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -21.368
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -48.990
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: 3
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -504.514102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.514102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.932893 (E_RNA)
where:
Base-Base interactions energy: -362.556
where: short stacking energy: -137.278
Base-Backbone interact. energy: -0.100
local terms energy: -142.276352
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -39.343
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -503.471609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.471609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.295018 (E_RNA)
where:
Base-Base interactions energy: -365.604
where: short stacking energy: -139.499
Base-Backbone interact. energy: -0.073
local terms energy: -138.988223
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -24.532
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -44.774
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -518.148255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.148255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.748332 (E_RNA)
where:
Base-Base interactions energy: -370.420
where: short stacking energy: -150.112
Base-Backbone interact. energy: -0.001
local terms energy: -148.326789
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -22.069
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -46.430
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: 4
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -494.807389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.807389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.911557 (E_RNA)
where:
Base-Base interactions energy: -364.774
where: short stacking energy: -134.253
Base-Backbone interact. energy: -0.039
local terms energy: -130.098990
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -15.031
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -43.664
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: 10, replica: 1
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -473.061030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.956611 (E_RNA)
where:
Base-Base interactions energy: -347.751
where: short stacking energy: -130.537
Base-Backbone interact. energy: -0.172
local terms energy: -126.033189
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -41.617
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: 7
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -560.158533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.158533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.339996 (E_RNA)
where:
Base-Base interactions energy: -401.106
where: short stacking energy: -155.602
Base-Backbone interact. energy: -0.239
local terms energy: -158.995134
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -47.587
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -546.425771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.425771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.885809 (E_RNA)
where:
Base-Base interactions energy: -389.022
where: short stacking energy: -157.010
Base-Backbone interact. energy: -0.038
local terms energy: -157.826113
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -50.003
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: 3, replica: 8
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -548.424580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.424580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.242694 (E_RNA)
where:
Base-Base interactions energy: -387.776
where: short stacking energy: -148.692
Base-Backbone interact. energy: -0.788
local terms energy: -160.678748
where:
bonds (distance) C4'-P energy: -26.046
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -35.212
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -48.027
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: 2
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -542.628632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.628632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.872589 (E_RNA)
where:
Base-Base interactions energy: -388.455
where: short stacking energy: -151.444
Base-Backbone interact. energy: -0.163
local terms energy: -154.254884
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -45.970
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: 9
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -534.000948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.000948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.261642 (E_RNA)
where:
Base-Base interactions energy: -384.181
where: short stacking energy: -146.690
Base-Backbone interact. energy: -0.253
local terms energy: -150.827133
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -46.013
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: 6, replica: 5
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -500.797190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.797190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.389796 (E_RNA)
where:
Base-Base interactions energy: -360.798
where: short stacking energy: -138.642
Base-Backbone interact. energy: -0.014
local terms energy: -141.199674
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -43.982
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -502.219314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.219314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.724800 (E_RNA)
where:
Base-Base interactions energy: -366.847
where: short stacking energy: -138.586
Base-Backbone interact. energy: -0.006
local terms energy: -135.871536
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -12.607
tors. eta vs tors. theta energy: -44.381
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: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -498.055434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.055434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.125961 (E_RNA)
where:
Base-Base interactions energy: -362.079
where: short stacking energy: -136.498
Base-Backbone interact. energy: -0.152
local terms energy: -135.895293
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -44.408
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: 9, replica: 10
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -505.903065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.903065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.254413 (E_RNA)
where:
Base-Base interactions energy: -375.759
where: short stacking energy: -142.686
Base-Backbone interact. energy: -0.000
local terms energy: -131.440580
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -25.497
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -45.626
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -482.301048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.301048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.100487 (E_RNA)
where:
Base-Base interactions energy: -345.895
where: short stacking energy: -133.655
Base-Backbone interact. energy: -0.037
local terms energy: -137.168580
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -20.528
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -43.052
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: 1, replica: 6
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -556.182037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.182037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.191966 (E_RNA)
where:
Base-Base interactions energy: -401.626
where: short stacking energy: -154.260
Base-Backbone interact. energy: -0.263
local terms energy: -154.302905
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -29.712
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -44.919
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -552.884095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.884095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.246107 (E_RNA)
where:
Base-Base interactions energy: -401.622
where: short stacking energy: -152.867
Base-Backbone interact. energy: -0.002
local terms energy: -151.622211
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -24.411
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -554.852290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.156637 (E_RNA)
where:
Base-Base interactions energy: -392.963
where: short stacking energy: -155.786
Base-Backbone interact. energy: -0.016
local terms energy: -162.177653
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -49.894
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: 8
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -540.721483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.721483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.821383 (E_RNA)
where:
Base-Base interactions energy: -387.947
where: short stacking energy: -147.515
Base-Backbone interact. energy: -0.305
local terms energy: -153.014227
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -45.908
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -515.487211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.487211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.491170 (E_RNA)
where:
Base-Base interactions energy: -376.161
where: short stacking energy: -144.539
Base-Backbone interact. energy: -0.006
local terms energy: -140.323873
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -21.322
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -44.800
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -528.697784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.697784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.891034 (E_RNA)
where:
Base-Base interactions energy: -379.729
where: short stacking energy: -146.167
Base-Backbone interact. energy: -0.005
local terms energy: -149.157783
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -25.923
flat angles C4'-P-C4' energy: -26.347
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -48.061
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -508.570728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.570728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.157725 (E_RNA)
where:
Base-Base interactions energy: -366.593
where: short stacking energy: -143.124
Base-Backbone interact. energy: -0.015
local terms energy: -142.549671
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -25.953
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -44.089
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: 8, replica: 3
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -489.393672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.946934 (E_RNA)
where:
Base-Base interactions energy: -362.748
where: short stacking energy: -136.668
Base-Backbone interact. energy: -0.116
local terms energy: -127.082189
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -23.458
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -41.830
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: 1
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -496.650302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.650302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.121136 (E_RNA)
where:
Base-Base interactions energy: -345.878
where: short stacking energy: -125.692
Base-Backbone interact. energy: 0.357
local terms energy: -151.600636
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -42.604
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: 10
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -491.330258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.884691 (E_RNA)
where:
Base-Base interactions energy: -354.899
where: short stacking energy: -129.188
Base-Backbone interact. energy: -0.207
local terms energy: -136.778738
where:
bonds (distance) C4'-P energy: -27.621
bonds (distance) P-C4' energy: -22.525
flat angles C4'-P-C4' energy: -25.189
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -44.624
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: 6
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -554.389925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.389925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.427080 (E_RNA)
where:
Base-Base interactions energy: -398.117
where: short stacking energy: -152.635
Base-Backbone interact. energy: -0.007
local terms energy: -156.302340
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -559.941490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.941490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.039389 (E_RNA)
where:
Base-Base interactions energy: -398.064
where: short stacking energy: -155.571
Base-Backbone interact. energy: -0.001
local terms energy: -161.974705
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -35.518
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -547.346979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.346979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.473878 (E_RNA)
where:
Base-Base interactions energy: -399.625
where: short stacking energy: -161.999
Base-Backbone interact. energy: -0.001
local terms energy: -147.848659
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -17.349
tors. eta vs tors. theta energy: -49.636
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: 5
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -535.441174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.441174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.878902 (E_RNA)
where:
Base-Base interactions energy: -382.692
where: short stacking energy: -144.597
Base-Backbone interact. energy: -0.005
local terms energy: -153.181820
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -46.837
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -531.090987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.090987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.572073 (E_RNA)
where:
Base-Base interactions energy: -377.688
where: short stacking energy: -147.476
Base-Backbone interact. energy: -0.002
local terms energy: -153.882304
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -46.690
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: 4
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -514.825543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.825543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.126897 (E_RNA)
where:
Base-Base interactions energy: -362.898
where: short stacking energy: -143.034
Base-Backbone interact. energy: -0.126
local terms energy: -152.103036
where:
bonds (distance) C4'-P energy: -28.984
bonds (distance) P-C4' energy: -31.018
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -47.156
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: 7, replica: 9
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -519.891530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.891530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.034021 (E_RNA)
where:
Base-Base interactions energy: -375.188
where: short stacking energy: -139.261
Base-Backbone interact. energy: -0.002
local terms energy: -144.844570
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -42.665
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -494.298881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.298881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.699289 (E_RNA)
where:
Base-Base interactions energy: -358.603
where: short stacking energy: -137.385
Base-Backbone interact. energy: -0.003
local terms energy: -136.093418
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -23.958
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -40.315
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -497.689096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.689096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.067035 (E_RNA)
where:
Base-Base interactions energy: -350.142
where: short stacking energy: -133.141
Base-Backbone interact. energy: -0.002
local terms energy: -147.923117
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -27.669
tors. eta vs tors. theta energy: -42.185
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: 10
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -496.264572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.264572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.464772 (E_RNA)
where:
Base-Base interactions energy: -361.755
where: short stacking energy: -139.243
Base-Backbone interact. energy: -0.586
local terms energy: -135.123541
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -43.160
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -556.488558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.066157 (E_RNA)
where:
Base-Base interactions energy: -394.834
where: short stacking energy: -149.394
Base-Backbone interact. energy: -0.006
local terms energy: -162.226003
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -33.260
flat angles C4'-P-C4' energy: -31.926
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -46.256
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: 2
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -561.770155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.770155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.922912 (E_RNA)
where:
Base-Base interactions energy: -397.090
where: short stacking energy: -159.041
Base-Backbone interact. energy: -0.001
local terms energy: -164.832108
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -52.874
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -544.898053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.898053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.032106 (E_RNA)
where:
Base-Base interactions energy: -383.777
where: short stacking energy: -153.650
Base-Backbone interact. energy: -0.014
local terms energy: -162.240950
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -51.305
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: 4, replica: 5
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -542.424216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.541872 (E_RNA)
where:
Base-Base interactions energy: -386.570
where: short stacking energy: -148.523
Base-Backbone interact. energy: -0.005
local terms energy: -156.967521
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -46.215
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: 5, replica: 4
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -524.821184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.821184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.088214 (E_RNA)
where:
Base-Base interactions energy: -374.387
where: short stacking energy: -145.312
Base-Backbone interact. energy: -0.136
local terms energy: -150.695784
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.267 (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: 8
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -521.793497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.264338 (E_RNA)
where:
Base-Base interactions energy: -383.794
where: short stacking energy: -153.451
Base-Backbone interact. energy: -0.011
local terms energy: -139.929887
where:
bonds (distance) C4'-P energy: -21.506
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 1.471 (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: 1
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -504.448696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.448696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.791929 (E_RNA)
where:
Base-Base interactions energy: -362.381
where: short stacking energy: -143.700
Base-Backbone interact. energy: -0.520
local terms energy: -141.890922
where:
bonds (distance) C4'-P energy: -26.650
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -44.210
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: 9
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -511.919810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.919810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.395750 (E_RNA)
where:
Base-Base interactions energy: -364.428
where: short stacking energy: -138.740
Base-Backbone interact. energy: -0.065
local terms energy: -147.902461
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -43.084
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: 3
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -497.981307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.981307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.720461 (E_RNA)
where:
Base-Base interactions energy: -359.616
where: short stacking energy: -145.188
Base-Backbone interact. energy: 0.300
local terms energy: -139.404973
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -40.302
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -487.425953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.425953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.516231 (E_RNA)
where:
Base-Base interactions energy: -349.315
where: short stacking energy: -132.650
Base-Backbone interact. energy: -0.044
local terms energy: -139.157346
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -563.133995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.133995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.529709 (E_RNA)
where:
Base-Base interactions energy: -395.672
where: short stacking energy: -154.111
Base-Backbone interact. energy: -0.593
local terms energy: -167.264904
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -52.657
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -555.031829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.031829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.181166 (E_RNA)
where:
Base-Base interactions energy: -390.731
where: short stacking energy: -148.956
Base-Backbone interact. energy: -0.003
local terms energy: -164.447407
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -27.385
tors. eta vs tors. theta energy: -45.149
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: 7
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -546.962572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.962572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.007387 (E_RNA)
where:
Base-Base interactions energy: -389.809
where: short stacking energy: -149.940
Base-Backbone interact. energy: -0.001
local terms energy: -157.197871
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -47.403
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -529.771185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.771185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.930709 (E_RNA)
where:
Base-Base interactions energy: -376.548
where: short stacking energy: -143.667
Base-Backbone interact. energy: 0.355
local terms energy: -154.058272
where:
bonds (distance) C4'-P energy: -20.911
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -46.995
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -527.440702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.440702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.617064 (E_RNA)
where:
Base-Base interactions energy: -379.529
where: short stacking energy: -150.221
Base-Backbone interact. energy: -0.004
local terms energy: -148.083974
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -42.996
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -515.692563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.692563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.273446 (E_RNA)
where:
Base-Base interactions energy: -378.108
where: short stacking energy: -146.891
Base-Backbone interact. energy: -0.636
local terms energy: -137.862139
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -19.283
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -49.949
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -515.136485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.136485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.507053 (E_RNA)
where:
Base-Base interactions energy: -377.265
where: short stacking energy: -144.464
Base-Backbone interact. energy: -0.024
local terms energy: -138.218051
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -20.194
flat angles C4'-P-C4' energy: -27.949
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -44.850
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: 9
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -505.799169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.357880 (E_RNA)
where:
Base-Base interactions energy: -370.930
where: short stacking energy: -142.903
Base-Backbone interact. energy: 1.215
local terms energy: -136.642803
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -18.749
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -46.115
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: 3
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -499.090632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.090632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.424429 (E_RNA)
where:
Base-Base interactions energy: -358.878
where: short stacking energy: -140.377
Base-Backbone interact. energy: -0.280
local terms energy: -140.632025
where:
bonds (distance) C4'-P energy: -25.834
bonds (distance) P-C4' energy: -21.594
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -42.065
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -478.015007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.015007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.567946 (E_RNA)
where:
Base-Base interactions energy: -339.703
where: short stacking energy: -133.788
Base-Backbone interact. energy: 0.465
local terms energy: -139.384043
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -43.098
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -562.693914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.693914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.834356 (E_RNA)
where:
Base-Base interactions energy: -396.907
where: short stacking energy: -156.432
Base-Backbone interact. energy: -0.044
local terms energy: -165.883503
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -50.524
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -558.701935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.701935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.848028 (E_RNA)
where:
Base-Base interactions energy: -391.303
where: short stacking energy: -151.522
Base-Backbone interact. energy: -0.013
local terms energy: -167.531422
where:
bonds (distance) C4'-P energy: -30.411
bonds (distance) P-C4' energy: -31.155
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -47.807
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: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -540.130156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.130156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.479855 (E_RNA)
where:
Base-Base interactions energy: -373.728
where: short stacking energy: -143.788
Base-Backbone interact. energy: -0.004
local terms energy: -166.969901
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -25.802
tors. eta vs tors. theta energy: -45.924
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -539.868989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.868989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.031600 (E_RNA)
where:
Base-Base interactions energy: -389.785
where: short stacking energy: -148.116
Base-Backbone interact. energy: -0.012
local terms energy: -150.234741
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -34.458
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -47.503
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: 8
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -528.212409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.212409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.883537 (E_RNA)
where:
Base-Base interactions energy: -377.480
where: short stacking energy: -137.982
Base-Backbone interact. energy: -0.070
local terms energy: -151.334378
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -26.458
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -511.847405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.847405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.158209 (E_RNA)
where:
Base-Base interactions energy: -368.885
where: short stacking energy: -147.009
Base-Backbone interact. energy: -0.010
local terms energy: -143.263081
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -43.408
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: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -515.592778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.592778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.977191 (E_RNA)
where:
Base-Base interactions energy: -375.895
where: short stacking energy: -142.261
Base-Backbone interact. energy: -0.024
local terms energy: -140.058282
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -28.668
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -44.890
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: 9
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -518.865842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.865842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.135357 (E_RNA)
where:
Base-Base interactions energy: -376.855
where: short stacking energy: -142.639
Base-Backbone interact. energy: 0.204
local terms energy: -142.484787
where:
bonds (distance) C4'-P energy: -22.095
bonds (distance) P-C4' energy: -25.724
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -44.919
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: 352
Temperature: 1.300000
Total energy: -516.744835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.744835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.281010 (E_RNA)
where:
Base-Base interactions energy: -362.724
where: short stacking energy: -131.341
Base-Backbone interact. energy: -0.481
local terms energy: -154.076314
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -27.677
tors. eta vs tors. theta energy: -43.789
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -503.325693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.325693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.384914 (E_RNA)
where:
Base-Base interactions energy: -355.582
where: short stacking energy: -136.135
Base-Backbone interact. energy: 0.104
local terms energy: -147.907202
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -46.258
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: 1, replica: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -571.766407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.766407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.832718 (E_RNA)
where:
Base-Base interactions energy: -401.714
where: short stacking energy: -160.360
Base-Backbone interact. energy: -0.576
local terms energy: -169.542964
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -33.383
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -51.169
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -546.093329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.093329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.580555 (E_RNA)
where:
Base-Base interactions energy: -389.090
where: short stacking energy: -149.539
Base-Backbone interact. energy: -0.011
local terms energy: -157.480060
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -50.286
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: 3, replica: 6
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -550.065694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.065694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.405325 (E_RNA)
where:
Base-Base interactions energy: -391.833
where: short stacking energy: -154.620
Base-Backbone interact. energy: -0.023
local terms energy: -158.548933
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -30.961
flat angles C4'-P-C4' energy: -29.272
flat angles P-C4'-P energy: -27.881
tors. eta vs tors. theta energy: -46.310
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -526.448301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.448301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.709439 (E_RNA)
where:
Base-Base interactions energy: -384.619
where: short stacking energy: -152.204
Base-Backbone interact. energy: -0.035
local terms energy: -142.055669
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -20.987
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -43.596
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -535.588802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.588802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.900580 (E_RNA)
where:
Base-Base interactions energy: -385.398
where: short stacking energy: -147.473
Base-Backbone interact. energy: -0.001
local terms energy: -150.501531
where:
bonds (distance) C4'-P energy: -23.786
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -514.651881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.055401 (E_RNA)
where:
Base-Base interactions energy: -370.947
where: short stacking energy: -142.057
Base-Backbone interact. energy: -0.001
local terms energy: -144.107936
where:
bonds (distance) C4'-P energy: -21.133
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -44.316
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: 4
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -517.048511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.048511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.782477 (E_RNA)
where:
Base-Base interactions energy: -370.700
where: short stacking energy: -146.277
Base-Backbone interact. energy: -0.001
local terms energy: -147.081647
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -44.087
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: 8, replica: 3
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -526.265454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.265454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.771089 (E_RNA)
where:
Base-Base interactions energy: -371.286
where: short stacking energy: -141.703
Base-Backbone interact. energy: -0.014
local terms energy: -155.471023
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -47.393
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -491.671238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.671238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.057459 (E_RNA)
where:
Base-Base interactions energy: -346.077
where: short stacking energy: -127.640
Base-Backbone interact. energy: -1.017
local terms energy: -144.963421
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -42.684
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -501.639179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.639179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.088920 (E_RNA)
where:
Base-Base interactions energy: -362.258
where: short stacking energy: -132.682
Base-Backbone interact. energy: -0.077
local terms energy: -139.754511
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -42.002
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: 1, replica: 2
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -555.997247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.997247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.094178 (E_RNA)
where:
Base-Base interactions energy: -396.215
where: short stacking energy: -157.109
Base-Backbone interact. energy: -0.240
local terms energy: -159.638930
where:
bonds (distance) C4'-P energy: -31.409
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -45.058
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -552.617525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.617525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.361635 (E_RNA)
where:
Base-Base interactions energy: -390.692
where: short stacking energy: -151.636
Base-Backbone interact. energy: -0.012
local terms energy: -162.657411
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -30.977
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -27.572
tors. eta vs tors. theta energy: -49.643
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: 3, replica: 6
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -547.990339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.080458 (E_RNA)
where:
Base-Base interactions energy: -392.431
where: short stacking energy: -154.083
Base-Backbone interact. energy: -0.002
local terms energy: -155.647518
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -34.216
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -46.665
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: 4, replica: 8
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -539.824263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.824263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.296103 (E_RNA)
where:
Base-Base interactions energy: -387.220
where: short stacking energy: -145.869
Base-Backbone interact. energy: -0.104
local terms energy: -152.971768
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -46.695
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -522.029143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.029143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.480187 (E_RNA)
where:
Base-Base interactions energy: -366.011
where: short stacking energy: -144.347
Base-Backbone interact. energy: -0.158
local terms energy: -156.311379
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -47.301
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: 1
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -526.675812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.675812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.442396 (E_RNA)
where:
Base-Base interactions energy: -378.854
where: short stacking energy: -150.588
Base-Backbone interact. energy: -0.648
local terms energy: -147.939991
where:
bonds (distance) C4'-P energy: -21.833
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -45.893
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: 7, replica: 3
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -519.169481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.169481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.674385 (E_RNA)
where:
Base-Base interactions energy: -364.741
where: short stacking energy: -144.494
Base-Backbone interact. energy: -0.199
local terms energy: -154.734313
where:
bonds (distance) C4'-P energy: -27.988
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -44.234
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: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -497.004563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.004563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.068424 (E_RNA)
where:
Base-Base interactions energy: -348.432
where: short stacking energy: -127.643
Base-Backbone interact. energy: -0.133
local terms energy: -148.503451
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -45.114
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: 9, replica: 10
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -488.616578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.616578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.981260 (E_RNA)
where:
Base-Base interactions energy: -356.547
where: short stacking energy: -137.217
Base-Backbone interact. energy: 0.352
local terms energy: -132.786320
where:
bonds (distance) C4'-P energy: -23.356
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -15.277
tors. eta vs tors. theta energy: -40.168
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -501.384464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.384464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.565417 (E_RNA)
where:
Base-Base interactions energy: -374.676
where: short stacking energy: -147.789
Base-Backbone interact. energy: -0.001
local terms energy: -127.456389
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -15.250
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -44.539
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -555.389648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.389648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.764952 (E_RNA)
where:
Base-Base interactions energy: -399.246
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.001
local terms energy: -156.518365
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -48.799
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: 5
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -553.160262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.160262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.353003 (E_RNA)
where:
Base-Base interactions energy: -393.222
where: short stacking energy: -151.449
Base-Backbone interact. energy: -0.001
local terms energy: -160.147996
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -540.381989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.381989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.682962 (E_RNA)
where:
Base-Base interactions energy: -387.895
where: short stacking energy: -149.141
Base-Backbone interact. energy: -0.239
local terms energy: -152.548952
where:
bonds (distance) C4'-P energy: -22.588
bonds (distance) P-C4' energy: -24.772
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -45.653
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: 7
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -541.980698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.980698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.201161 (E_RNA)
where:
Base-Base interactions energy: -394.801
where: short stacking energy: -157.683
Base-Backbone interact. energy: 0.763
local terms energy: -148.162666
where:
bonds (distance) C4'-P energy: -18.782
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -18.580
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -521.615079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.615079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.084038 (E_RNA)
where:
Base-Base interactions energy: -369.362
where: short stacking energy: -142.583
Base-Backbone interact. energy: -0.074
local terms energy: -152.648298
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -520.369937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.369937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.280403 (E_RNA)
where:
Base-Base interactions energy: -377.047
where: short stacking energy: -144.372
Base-Backbone interact. energy: -0.044
local terms energy: -144.189791
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -47.174
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -515.810294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.810294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.364790 (E_RNA)
where:
Base-Base interactions energy: -370.711
where: short stacking energy: -141.370
Base-Backbone interact. energy: -0.088
local terms energy: -145.566065
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -488.539640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.539640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.832271 (E_RNA)
where:
Base-Base interactions energy: -365.280
where: short stacking energy: -144.831
Base-Backbone interact. energy: -0.120
local terms energy: -123.431814
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -20.789
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -18.296
tors. eta vs tors. theta energy: -38.569
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: 9, replica: 4
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -473.902201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.902201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.012211 (E_RNA)
where:
Base-Base interactions energy: -346.369
where: short stacking energy: -131.589
Base-Backbone interact. energy: -0.088
local terms energy: -128.555475
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -12.734
tors. eta vs tors. theta energy: -41.275
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -494.208192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.208192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.521953 (E_RNA)
where:
Base-Base interactions energy: -366.107
where: short stacking energy: -139.727
Base-Backbone interact. energy: 1.205
local terms energy: -129.620261
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -14.815
flat angles C4'-P-C4' energy: -26.131
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -45.972
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: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -557.374630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.374630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.582209 (E_RNA)
where:
Base-Base interactions energy: -395.360
where: short stacking energy: -152.122
Base-Backbone interact. energy: -0.006
local terms energy: -162.217112
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -28.286
tors. eta vs tors. theta energy: -48.668
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: 2
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -552.946535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.946535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.164594 (E_RNA)
where:
Base-Base interactions energy: -395.846
where: short stacking energy: -155.833
Base-Backbone interact. energy: -0.419
local terms energy: -156.899759
where:
bonds (distance) C4'-P energy: -30.203
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -46.043
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: 7
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -546.897464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.897464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.990361 (E_RNA)
where:
Base-Base interactions energy: -389.476
where: short stacking energy: -144.514
Base-Backbone interact. energy: -0.044
local terms energy: -157.470624
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -30.945
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -43.933
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -536.148298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.148298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.416383 (E_RNA)
where:
Base-Base interactions energy: -385.060
where: short stacking energy: -152.755
Base-Backbone interact. energy: -0.046
local terms energy: -151.310029
where:
bonds (distance) C4'-P energy: -18.924
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -46.410
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -532.271077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.271077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.749433 (E_RNA)
where:
Base-Base interactions energy: -379.268
where: short stacking energy: -145.488
Base-Backbone interact. energy: -0.002
local terms energy: -153.531461
where:
bonds (distance) C4'-P energy: -26.612
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -46.619
Dist. restrs. and SS energy: 0.478 (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: 8
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -533.645095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.645095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.319579 (E_RNA)
where:
Base-Base interactions energy: -372.804
where: short stacking energy: -144.761
Base-Backbone interact. energy: -0.001
local terms energy: -161.515131
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -32.859
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -48.870
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: 7, replica: 3
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -509.748897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.748897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.280868 (E_RNA)
where:
Base-Base interactions energy: -364.399
where: short stacking energy: -139.422
Base-Backbone interact. energy: -0.010
local terms energy: -145.871926
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -47.072
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -485.781905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.781905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.997625 (E_RNA)
where:
Base-Base interactions energy: -360.607
where: short stacking energy: -135.592
Base-Backbone interact. energy: 2.725
local terms energy: -128.116291
where:
bonds (distance) C4'-P energy: -15.214
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -26.124
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -43.441
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -498.327940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.327940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.078561 (E_RNA)
where:
Base-Base interactions energy: -360.727
where: short stacking energy: -140.506
Base-Backbone interact. energy: -0.417
local terms energy: -139.045395
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -480.029906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.029906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.494045 (E_RNA)
where:
Base-Base interactions energy: -340.998
where: short stacking energy: -128.155
Base-Backbone interact. energy: -0.003
local terms energy: -140.223603
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -22.004
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -43.047
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -554.453214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.453214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.503467 (E_RNA)
where:
Base-Base interactions energy: -392.366
where: short stacking energy: -154.046
Base-Backbone interact. energy: -0.188
local terms energy: -161.949624
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -31.120
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -26.984
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -543.368272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.368272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.671661 (E_RNA)
where:
Base-Base interactions energy: -388.628
where: short stacking energy: -150.749
Base-Backbone interact. energy: -0.007
local terms energy: -155.036639
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -46.527
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: 357
Temperature: 1.000000
Total energy: -538.373447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.424192 (E_RNA)
where:
Base-Base interactions energy: -378.573
where: short stacking energy: -150.342
Base-Backbone interact. energy: -0.034
local terms energy: -159.817147
where:
bonds (distance) C4'-P energy: -32.975
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -46.005
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -545.223547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.223547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.363865 (E_RNA)
where:
Base-Base interactions energy: -392.320
where: short stacking energy: -155.483
Base-Backbone interact. energy: -0.006
local terms energy: -153.818290
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -49.089
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -519.694555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.694555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.967528 (E_RNA)
where:
Base-Base interactions energy: -372.976
where: short stacking energy: -144.356
Base-Backbone interact. energy: -0.018
local terms energy: -146.973885
where:
bonds (distance) C4'-P energy: -26.116
bonds (distance) P-C4' energy: -21.411
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -41.857
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: 357
Temperature: 1.150000
Total energy: -520.811464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.811464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.035174 (E_RNA)
where:
Base-Base interactions energy: -372.394
where: short stacking energy: -145.434
Base-Backbone interact. energy: -0.005
local terms energy: -148.664776
where:
bonds (distance) C4'-P energy: -30.685
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -21.497
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -43.487
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -514.567304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.567304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.772445 (E_RNA)
where:
Base-Base interactions energy: -371.459
where: short stacking energy: -142.685
Base-Backbone interact. energy: -0.009
local terms energy: -143.304753
where:
bonds (distance) C4'-P energy: -20.058
bonds (distance) P-C4' energy: -26.148
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -17.635
tors. eta vs tors. theta energy: -46.577
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: 9
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -507.923239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.923239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.046784 (E_RNA)
where:
Base-Base interactions energy: -363.653
where: short stacking energy: -142.467
Base-Backbone interact. energy: 2.216
local terms energy: -149.099825
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -44.727
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -494.216909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.216909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.748734 (E_RNA)
where:
Base-Base interactions energy: -355.266
where: short stacking energy: -134.942
Base-Backbone interact. energy: -0.059
local terms energy: -139.423695
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -16.435
tors. eta vs tors. theta energy: -42.277
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: 10, replica: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -477.881447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.881447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.560961 (E_RNA)
where:
Base-Base interactions energy: -357.722
where: short stacking energy: -138.432
Base-Backbone interact. energy: -0.397
local terms energy: -120.441504
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -19.012
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -41.147
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -563.731664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.731664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.033900 (E_RNA)
where:
Base-Base interactions energy: -403.350
where: short stacking energy: -157.853
Base-Backbone interact. energy: -0.000
local terms energy: -160.683105
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -50.478
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -552.955016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.955016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.267850 (E_RNA)
where:
Base-Base interactions energy: -389.430
where: short stacking energy: -157.232
Base-Backbone interact. energy: -0.048
local terms energy: -163.790047
where:
bonds (distance) C4'-P energy: -34.514
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -48.743
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -539.700904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.700904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.150240 (E_RNA)
where:
Base-Base interactions energy: -391.595
where: short stacking energy: -153.749
Base-Backbone interact. energy: -0.632
local terms energy: -147.922543
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -45.599
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -544.507398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.507398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.696654 (E_RNA)
where:
Base-Base interactions energy: -386.594
where: short stacking energy: -148.726
Base-Backbone interact. energy: -0.124
local terms energy: -158.135278
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -37.242
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -46.974
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -519.973765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.973765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.176287 (E_RNA)
where:
Base-Base interactions energy: -376.864
where: short stacking energy: -142.824
Base-Backbone interact. energy: -0.006
local terms energy: -143.306250
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -27.890
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -44.978
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -522.538571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.538571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.925042 (E_RNA)
where:
Base-Base interactions energy: -379.761
where: short stacking energy: -151.299
Base-Backbone interact. energy: -0.012
local terms energy: -143.151730
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -46.720
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: 9
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -506.854576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.854576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.843773 (E_RNA)
where:
Base-Base interactions energy: -371.429
where: short stacking energy: -142.719
Base-Backbone interact. energy: -0.158
local terms energy: -140.821179
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -20.447
flat angles C4'-P-C4' energy: -24.922
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.564 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -510.418307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.418307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.715104 (E_RNA)
where:
Base-Base interactions energy: -365.312
where: short stacking energy: -148.254
Base-Backbone interact. energy: -0.216
local terms energy: -145.187086
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -482.986812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.986812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.328089 (E_RNA)
where:
Base-Base interactions energy: -353.234
where: short stacking energy: -133.525
Base-Backbone interact. energy: -0.111
local terms energy: -129.983116
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -23.048
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -9.115
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -491.577916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.577916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.384736 (E_RNA)
where:
Base-Base interactions energy: -359.520
where: short stacking energy: -138.497
Base-Backbone interact. energy: 0.032
local terms energy: -132.897077
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -22.823
flat angles C4'-P-C4' energy: -25.267
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -43.354
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: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -558.531541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.531541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.670801 (E_RNA)
where:
Base-Base interactions energy: -392.403
where: short stacking energy: -152.446
Base-Backbone interact. energy: 0.128
local terms energy: -166.396431
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -33.389
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -50.418
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -545.936832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.936832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.060047 (E_RNA)
where:
Base-Base interactions energy: -392.400
where: short stacking energy: -155.028
Base-Backbone interact. energy: -0.201
local terms energy: -153.459387
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -47.665
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: 7
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -533.593850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.593850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.023515 (E_RNA)
where:
Base-Base interactions energy: -382.560
where: short stacking energy: -149.422
Base-Backbone interact. energy: -0.006
local terms energy: -151.457521
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -47.755
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: 8
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -536.008194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.008194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.389398 (E_RNA)
where:
Base-Base interactions energy: -387.223
where: short stacking energy: -152.174
Base-Backbone interact. energy: -0.209
local terms energy: -148.957158
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -45.910
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: 1
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -531.974935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.974935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.540987 (E_RNA)
where:
Base-Base interactions energy: -383.511
where: short stacking energy: -148.822
Base-Backbone interact. energy: -0.001
local terms energy: -149.029362
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -48.524
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -513.477341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.477341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.685511 (E_RNA)
where:
Base-Base interactions energy: -375.877
where: short stacking energy: -138.377
Base-Backbone interact. energy: -0.004
local terms energy: -137.804319
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -22.714
flat angles C4'-P-C4' energy: -28.150
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -46.772
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -517.329444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.329444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.729732 (E_RNA)
where:
Base-Base interactions energy: -372.601
where: short stacking energy: -146.227
Base-Backbone interact. energy: -0.104
local terms energy: -145.024572
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -44.820
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: 3
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -487.585627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.585627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.884977 (E_RNA)
where:
Base-Base interactions energy: -360.482
where: short stacking energy: -137.432
Base-Backbone interact. energy: -0.791
local terms energy: -126.611876
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -19.440
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -41.359
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -484.647307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.647307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.035410 (E_RNA)
where:
Base-Base interactions energy: -347.544
where: short stacking energy: -132.858
Base-Backbone interact. energy: -0.496
local terms energy: -139.506506
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -26.568
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -42.631
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -485.248339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.248339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.992476 (E_RNA)
where:
Base-Base interactions energy: -360.613
where: short stacking energy: -136.745
Base-Backbone interact. energy: 2.410
local terms energy: -127.789862
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -21.592
flat angles C4'-P-C4' energy: -25.919
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -40.262
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: 1, replica: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -560.183225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.183225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.194330 (E_RNA)
where:
Base-Base interactions energy: -395.795
where: short stacking energy: -150.805
Base-Backbone interact. energy: -0.000
local terms energy: -164.399018
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -49.639
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -546.664403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.664403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.232902 (E_RNA)
where:
Base-Base interactions energy: -399.175
where: short stacking energy: -156.710
Base-Backbone interact. energy: -0.003
local terms energy: -148.054367
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -26.240
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -539.593933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.593933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.876866 (E_RNA)
where:
Base-Base interactions energy: -390.326
where: short stacking energy: -149.468
Base-Backbone interact. energy: -0.008
local terms energy: -149.542030
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -45.609
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: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -530.129522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.633886 (E_RNA)
where:
Base-Base interactions energy: -393.671
where: short stacking energy: -156.844
Base-Backbone interact. energy: -0.040
local terms energy: -136.923601
where:
bonds (distance) C4'-P energy: -16.423
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -23.814
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -46.317
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -524.185935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.185935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.988392 (E_RNA)
where:
Base-Base interactions energy: -379.845
where: short stacking energy: -142.291
Base-Backbone interact. energy: -0.046
local terms energy: -147.971397
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -46.789
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -525.459914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.824143 (E_RNA)
where:
Base-Base interactions energy: -380.766
where: short stacking energy: -136.176
Base-Backbone interact. energy: -0.635
local terms energy: -144.422871
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -17.973
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -523.559058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.559058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.869186 (E_RNA)
where:
Base-Base interactions energy: -375.171
where: short stacking energy: -141.660
Base-Backbone interact. energy: -0.206
local terms energy: -149.492297
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -46.021
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: 8, replica: 6
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -515.877607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.877607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.065544 (E_RNA)
where:
Base-Base interactions energy: -374.981
where: short stacking energy: -148.291
Base-Backbone interact. energy: -0.002
local terms energy: -141.082568
where:
bonds (distance) C4'-P energy: -26.515
bonds (distance) P-C4' energy: -24.304
flat angles C4'-P-C4' energy: -26.885
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -494.664288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.664288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.889147 (E_RNA)
where:
Base-Base interactions energy: -363.557
where: short stacking energy: -136.040
Base-Backbone interact. energy: -0.026
local terms energy: -133.047696
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -25.797
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -38.607
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -485.587971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.587971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.052377 (E_RNA)
where:
Base-Base interactions energy: -359.058
where: short stacking energy: -134.730
Base-Backbone interact. energy: -0.037
local terms energy: -129.848521
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -14.570
flat angles C4'-P-C4' energy: -27.352
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -43.427
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -562.956993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.956993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.184930 (E_RNA)
where:
Base-Base interactions energy: -399.001
where: short stacking energy: -159.408
Base-Backbone interact. energy: -0.002
local terms energy: -164.181960
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -49.265
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: 2
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -564.591414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.591414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.652556 (E_RNA)
where:
Base-Base interactions energy: -405.264
where: short stacking energy: -166.428
Base-Backbone interact. energy: -0.001
local terms energy: -159.387259
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -48.711
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -540.627974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.627974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.127367 (E_RNA)
where:
Base-Base interactions energy: -390.259
where: short stacking energy: -157.235
Base-Backbone interact. energy: -0.005
local terms energy: -151.960453
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -538.183772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.183772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.304547 (E_RNA)
where:
Base-Base interactions energy: -390.310
where: short stacking energy: -148.322
Base-Backbone interact. energy: -0.282
local terms energy: -148.440999
where:
bonds (distance) C4'-P energy: -16.887
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -24.158
tors. eta vs tors. theta energy: -48.086
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -528.876643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.876643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.154866 (E_RNA)
where:
Base-Base interactions energy: -377.567
where: short stacking energy: -148.744
Base-Backbone interact. energy: -0.062
local terms energy: -151.526281
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -46.739
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: 3
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -522.073948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.073948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.488688 (E_RNA)
where:
Base-Base interactions energy: -369.323
where: short stacking energy: -145.138
Base-Backbone interact. energy: -0.031
local terms energy: -153.133915
where:
bonds (distance) C4'-P energy: -22.814
bonds (distance) P-C4' energy: -33.134
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -44.964
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -516.041439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.041439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.256466 (E_RNA)
where:
Base-Base interactions energy: -365.398
where: short stacking energy: -140.952
Base-Backbone interact. energy: -0.000
local terms energy: -151.466500
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -45.543
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -507.127137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.127137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.401397 (E_RNA)
where:
Base-Base interactions energy: -375.299
where: short stacking energy: -151.960
Base-Backbone interact. energy: -0.144
local terms energy: -131.958798
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -46.597
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -493.979212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.979212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.337468 (E_RNA)
where:
Base-Base interactions energy: -355.651
where: short stacking energy: -140.018
Base-Backbone interact. energy: -0.012
local terms energy: -142.674624
where:
bonds (distance) C4'-P energy: -23.819
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -43.759
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -481.724928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.724928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.570690 (E_RNA)
where:
Base-Base interactions energy: -351.543
where: short stacking energy: -130.868
Base-Backbone interact. energy: 2.484
local terms energy: -134.680828
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -26.563
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -559.643168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.643168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.699997 (E_RNA)
where:
Base-Base interactions energy: -397.831
where: short stacking energy: -157.340
Base-Backbone interact. energy: -0.000
local terms energy: -161.868673
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -50.172
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -546.701824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.701824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.188407 (E_RNA)
where:
Base-Base interactions energy: -389.647
where: short stacking energy: -150.422
Base-Backbone interact. energy: -0.071
local terms energy: -157.471184
where:
bonds (distance) C4'-P energy: -20.760
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -48.518
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: 3, replica: 9
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -544.947271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.009252 (E_RNA)
where:
Base-Base interactions energy: -394.561
where: short stacking energy: -156.161
Base-Backbone interact. energy: -0.249
local terms energy: -151.600879
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -24.751
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -50.660
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -522.551965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.551965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.683391 (E_RNA)
where:
Base-Base interactions energy: -365.256
where: short stacking energy: -139.271
Base-Backbone interact. energy: -0.018
local terms energy: -157.409539
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -46.963
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: 3
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -525.056218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.056218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.324687 (E_RNA)
where:
Base-Base interactions energy: -373.307
where: short stacking energy: -138.766
Base-Backbone interact. energy: 0.717
local terms energy: -152.734141
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -44.516
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: 7
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -529.584016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.584016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.018230 (E_RNA)
where:
Base-Base interactions energy: -379.057
where: short stacking energy: -144.569
Base-Backbone interact. energy: -0.072
local terms energy: -150.888736
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -42.987
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -512.308627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.308627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.519185 (E_RNA)
where:
Base-Base interactions energy: -368.485
where: short stacking energy: -140.407
Base-Backbone interact. energy: -0.012
local terms energy: -144.022548
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -45.191
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -510.847828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.847828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.883456 (E_RNA)
where:
Base-Base interactions energy: -369.379
where: short stacking energy: -143.531
Base-Backbone interact. energy: -0.350
local terms energy: -142.154370
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -15.423
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -47.788
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -489.574191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.574191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.056633 (E_RNA)
where:
Base-Base interactions energy: -349.646
where: short stacking energy: -133.077
Base-Backbone interact. energy: -0.099
local terms energy: -140.311049
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -26.729
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -462.174467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.174467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.360534 (E_RNA)
where:
Base-Base interactions energy: -334.684
where: short stacking energy: -120.499
Base-Backbone interact. energy: 3.125
local terms energy: -130.868534
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -40.299
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -554.000660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.000660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.060007 (E_RNA)
where:
Base-Base interactions energy: -394.799
where: short stacking energy: -149.774
Base-Backbone interact. energy: -0.001
local terms energy: -159.259807
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -32.278
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -45.823
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: 9
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -543.796738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.796738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.994020 (E_RNA)
where:
Base-Base interactions energy: -387.588
where: short stacking energy: -150.662
Base-Backbone interact. energy: -0.005
local terms energy: -156.401788
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -47.709
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -548.653450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.854796 (E_RNA)
where:
Base-Base interactions energy: -399.295
where: short stacking energy: -153.252
Base-Backbone interact. energy: -0.003
local terms energy: -149.556396
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -533.820544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.820544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.084808 (E_RNA)
where:
Base-Base interactions energy: -380.473
where: short stacking energy: -147.648
Base-Backbone interact. energy: -0.007
local terms energy: -153.604447
where:
bonds (distance) C4'-P energy: -17.706
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -34.700
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -46.178
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: 8
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -529.930529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.930529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.951525 (E_RNA)
where:
Base-Base interactions energy: -381.387
where: short stacking energy: -146.139
Base-Backbone interact. energy: -0.006
local terms energy: -150.308487
where:
bonds (distance) C4'-P energy: -24.244
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -515.844728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.844728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.248426 (E_RNA)
where:
Base-Base interactions energy: -373.689
where: short stacking energy: -142.593
Base-Backbone interact. energy: -0.006
local terms energy: -142.553700
where:
bonds (distance) C4'-P energy: -17.818
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -44.101
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: 363
Temperature: 1.200000
Total energy: -513.635335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.635335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.179541 (E_RNA)
where:
Base-Base interactions energy: -371.481
where: short stacking energy: -140.603
Base-Backbone interact. energy: -0.005
local terms energy: -142.693889
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -22.744
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -43.592
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -521.579593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.579593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.504348 (E_RNA)
where:
Base-Base interactions energy: -365.413
where: short stacking energy: -134.162
Base-Backbone interact. energy: -0.469
local terms energy: -156.622477
where:
bonds (distance) C4'-P energy: -28.983
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -44.628
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -482.226164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.459612 (E_RNA)
where:
Base-Base interactions energy: -357.648
where: short stacking energy: -140.084
Base-Backbone interact. energy: -0.086
local terms energy: -127.173011
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -22.905
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -41.925
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -482.541700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.541700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.664959 (E_RNA)
where:
Base-Base interactions energy: -345.473
where: short stacking energy: -134.927
Base-Backbone interact. energy: -0.017
local terms energy: -138.320359
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -22.280
flat angles P-C4'-P energy: -18.984
tors. eta vs tors. theta energy: -44.621
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -558.190519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.190519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.400234 (E_RNA)
where:
Base-Base interactions energy: -398.922
where: short stacking energy: -158.020
Base-Backbone interact. energy: -0.606
local terms energy: -158.939842
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -548.170340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.170340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.229679 (E_RNA)
where:
Base-Base interactions energy: -399.680
where: short stacking energy: -154.349
Base-Backbone interact. energy: -0.002
local terms energy: -149.546843
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 1.059 (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: 2
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -550.097995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.097995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.247323 (E_RNA)
where:
Base-Base interactions energy: -390.918
where: short stacking energy: -151.504
Base-Backbone interact. energy: -0.000
local terms energy: -159.328394
where:
bonds (distance) C4'-P energy: -22.475
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -47.988
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: 3
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -531.448191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.448191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.050430 (E_RNA)
where:
Base-Base interactions energy: -376.693
where: short stacking energy: -140.864
Base-Backbone interact. energy: -0.067
local terms energy: -156.290665
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -534.704831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.704831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.827048 (E_RNA)
where:
Base-Base interactions energy: -376.145
where: short stacking energy: -146.448
Base-Backbone interact. energy: -0.530
local terms energy: -158.151805
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -31.812
flat angles C4'-P-C4' energy: -24.649
flat angles P-C4'-P energy: -25.879
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -524.434945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.434945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.270943 (E_RNA)
where:
Base-Base interactions energy: -382.326
where: short stacking energy: -148.193
Base-Backbone interact. energy: -0.085
local terms energy: -143.722483
where:
bonds (distance) C4'-P energy: -22.789
bonds (distance) P-C4' energy: -24.673
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -513.833280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.063917 (E_RNA)
where:
Base-Base interactions energy: -366.164
where: short stacking energy: -140.716
Base-Backbone interact. energy: -0.148
local terms energy: -147.751338
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -27.096
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -41.484
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -512.562683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.765352 (E_RNA)
where:
Base-Base interactions energy: -365.769
where: short stacking energy: -139.416
Base-Backbone interact. energy: -0.001
local terms energy: -146.995017
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -25.573
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -43.466
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -478.165034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.165034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.376476 (E_RNA)
where:
Base-Base interactions energy: -348.576
where: short stacking energy: -123.366
Base-Backbone interact. energy: -0.717
local terms energy: -129.083614
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -38.541
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: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -466.505425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.505425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.153969 (E_RNA)
where:
Base-Base interactions energy: -336.670
where: short stacking energy: -124.794
Base-Backbone interact. energy: -0.220
local terms energy: -130.733550
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -29.339
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -43.068
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -558.903121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.903121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.036015 (E_RNA)
where:
Base-Base interactions energy: -395.831
where: short stacking energy: -150.018
Base-Backbone interact. energy: -0.006
local terms energy: -163.396557
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -26.186
tors. eta vs tors. theta energy: -50.908
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -563.014899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.014899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.113570 (E_RNA)
where:
Base-Base interactions energy: -398.601
where: short stacking energy: -149.684
Base-Backbone interact. energy: -0.001
local terms energy: -164.511121
where:
bonds (distance) C4'-P energy: -31.781
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -544.017296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.017296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.494320 (E_RNA)
where:
Base-Base interactions energy: -385.369
where: short stacking energy: -152.873
Base-Backbone interact. energy: -0.163
local terms energy: -158.961418
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -30.472
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -25.440
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -541.788119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.788119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.064574 (E_RNA)
where:
Base-Base interactions energy: -378.164
where: short stacking energy: -145.265
Base-Backbone interact. energy: -0.053
local terms energy: -163.847674
where:
bonds (distance) C4'-P energy: -33.599
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -26.115
tors. eta vs tors. theta energy: -47.691
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: 365
Temperature: 1.100000
Total energy: -533.421274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.074627 (E_RNA)
where:
Base-Base interactions energy: -383.997
where: short stacking energy: -148.978
Base-Backbone interact. energy: -0.007
local terms energy: -150.070619
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -48.762
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: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -515.722895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.722895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.855050 (E_RNA)
where:
Base-Base interactions energy: -368.663
where: short stacking energy: -141.208
Base-Backbone interact. energy: -0.044
local terms energy: -148.147446
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -44.143
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -513.687629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.687629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.786431 (E_RNA)
where:
Base-Base interactions energy: -369.334
where: short stacking energy: -138.554
Base-Backbone interact. energy: -0.025
local terms energy: -144.427181
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -24.936
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -45.218
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: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -501.019572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.634648 (E_RNA)
where:
Base-Base interactions energy: -369.505
where: short stacking energy: -145.159
Base-Backbone interact. energy: -0.637
local terms energy: -131.492316
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -11.312
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -45.161
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: 6
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -494.888770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.888770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.032736 (E_RNA)
where:
Base-Base interactions energy: -364.771
where: short stacking energy: -130.529
Base-Backbone interact. energy: -0.088
local terms energy: -131.174381
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -23.640
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -44.326
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -475.301169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.301169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.119671 (E_RNA)
where:
Base-Base interactions energy: -344.998
where: short stacking energy: -125.572
Base-Backbone interact. energy: -0.059
local terms energy: -131.341655
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -25.366
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -39.758
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -556.627949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.627949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.126611 (E_RNA)
where:
Base-Base interactions energy: -391.773
where: short stacking energy: -150.836
Base-Backbone interact. energy: -0.137
local terms energy: -165.217255
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -36.683
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -46.379
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: 2, replica: 9
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -552.100819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.100819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.331512 (E_RNA)
where:
Base-Base interactions energy: -389.928
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.001
local terms energy: -162.510621
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -32.693
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 0.231 (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: 5
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -547.361074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.361074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.680812 (E_RNA)
where:
Base-Base interactions energy: -388.421
where: short stacking energy: -149.396
Base-Backbone interact. energy: -0.001
local terms energy: -159.259503
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -47.486
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -533.002251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.002251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.278111 (E_RNA)
where:
Base-Base interactions energy: -381.857
where: short stacking energy: -145.814
Base-Backbone interact. energy: -0.124
local terms energy: -151.296478
where:
bonds (distance) C4'-P energy: -30.111
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -48.276
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: 8
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -536.607645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.607645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.373299 (E_RNA)
where:
Base-Base interactions energy: -378.206
where: short stacking energy: -145.495
Base-Backbone interact. energy: -0.024
local terms energy: -159.143969
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -29.789
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -46.713
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: 6, replica: 3
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -538.071768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.071768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.357411 (E_RNA)
where:
Base-Base interactions energy: -390.184
where: short stacking energy: -152.538
Base-Backbone interact. energy: -0.123
local terms energy: -150.092468
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -504.736696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.736696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.079149 (E_RNA)
where:
Base-Base interactions energy: -345.879
where: short stacking energy: -135.086
Base-Backbone interact. energy: -0.009
local terms energy: -159.633195
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -29.941
flat angles C4'-P-C4' energy: -31.740
flat angles P-C4'-P energy: -24.787
tors. eta vs tors. theta energy: -44.248
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -509.205908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.205908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.020227 (E_RNA)
where:
Base-Base interactions energy: -377.497
where: short stacking energy: -141.141
Base-Backbone interact. energy: -0.005
local terms energy: -132.517400
where:
bonds (distance) C4'-P energy: -19.022
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -22.123
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -49.935
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -503.459476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.459476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.885222 (E_RNA)
where:
Base-Base interactions energy: -369.740
where: short stacking energy: -145.633
Base-Backbone interact. energy: -0.001
local terms energy: -135.142076
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -24.947
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -480.690452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.690452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.052654 (E_RNA)
where:
Base-Base interactions energy: -346.670
where: short stacking energy: -135.267
Base-Backbone interact. energy: -0.333
local terms energy: -134.718707
where:
bonds (distance) C4'-P energy: -15.794
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -42.450
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -554.418639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.418639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.591157 (E_RNA)
where:
Base-Base interactions energy: -395.965
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.239
local terms energy: -158.387529
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -47.635
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -546.314662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.314662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.694470 (E_RNA)
where:
Base-Base interactions energy: -386.684
where: short stacking energy: -151.729
Base-Backbone interact. energy: -0.045
local terms energy: -159.965484
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -49.825
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: 5
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -540.034672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.034672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.125926 (E_RNA)
where:
Base-Base interactions energy: -399.299
where: short stacking energy: -155.216
Base-Backbone interact. energy: -0.116
local terms energy: -141.037988
where:
bonds (distance) C4'-P energy: -14.890
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -532.531100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.531100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.642426 (E_RNA)
where:
Base-Base interactions energy: -384.850
where: short stacking energy: -149.765
Base-Backbone interact. energy: -0.101
local terms energy: -147.691251
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -532.461519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.461519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.612847 (E_RNA)
where:
Base-Base interactions energy: -385.286
where: short stacking energy: -151.659
Base-Backbone interact. energy: -0.001
local terms energy: -147.326047
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -23.447
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -48.287
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -521.698199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.698199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.019690 (E_RNA)
where:
Base-Base interactions energy: -370.632
where: short stacking energy: -142.058
Base-Backbone interact. energy: -0.043
local terms energy: -151.950309
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -509.715483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.715483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.516895 (E_RNA)
where:
Base-Base interactions energy: -376.960
where: short stacking energy: -142.194
Base-Backbone interact. energy: -0.007
local terms energy: -133.663335
where:
bonds (distance) C4'-P energy: -17.162
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -42.826
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -514.584889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.584889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.858928 (E_RNA)
where:
Base-Base interactions energy: -379.579
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.002
local terms energy: -135.278706
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -43.679
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -512.296368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.296368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.903747 (E_RNA)
where:
Base-Base interactions energy: -369.490
where: short stacking energy: -145.806
Base-Backbone interact. energy: -0.002
local terms energy: -144.020189
where:
bonds (distance) C4'-P energy: -21.168
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -472.605337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.605337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.370985 (E_RNA)
where:
Base-Base interactions energy: -341.037
where: short stacking energy: -128.023
Base-Backbone interact. energy: -0.176
local terms energy: -132.157871
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -15.488
tors. eta vs tors. theta energy: -42.553
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: 2
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -555.285625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.285625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.874850 (E_RNA)
where:
Base-Base interactions energy: -390.107
where: short stacking energy: -151.847
Base-Backbone interact. energy: -0.003
local terms energy: -166.307029
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -554.359195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.359195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.870205 (E_RNA)
where:
Base-Base interactions energy: -396.365
where: short stacking energy: -152.826
Base-Backbone interact. energy: -0.001
local terms energy: -159.227526
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -24.545
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -28.149
tors. eta vs tors. theta energy: -49.210
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -544.151955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.151955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.321752 (E_RNA)
where:
Base-Base interactions energy: -385.401
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.000
local terms energy: -158.920404
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -30.879
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -530.836717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.836717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.001583 (E_RNA)
where:
Base-Base interactions energy: -375.109
where: short stacking energy: -144.163
Base-Backbone interact. energy: -0.171
local terms energy: -155.720996
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -46.743
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: 368
Temperature: 1.100000
Total energy: -526.519082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.519082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.821413 (E_RNA)
where:
Base-Base interactions energy: -384.616
where: short stacking energy: -153.713
Base-Backbone interact. energy: -0.028
local terms energy: -143.044456
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -45.733
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -522.555646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.555646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.725364 (E_RNA)
where:
Base-Base interactions energy: -373.606
where: short stacking energy: -138.464
Base-Backbone interact. energy: 0.029
local terms energy: -149.148612
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -43.922
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -510.734705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.734705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.066786 (E_RNA)
where:
Base-Base interactions energy: -368.851
where: short stacking energy: -139.399
Base-Backbone interact. energy: -0.003
local terms energy: -142.517741
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -43.044
Dist. restrs. and SS energy: 0.332 (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: 6
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -518.734049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.734049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.432186 (E_RNA)
where:
Base-Base interactions energy: -374.931
where: short stacking energy: -143.678
Base-Backbone interact. energy: -0.007
local terms energy: -144.494715
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -29.760
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -43.723
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -497.501531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.501531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.097190 (E_RNA)
where:
Base-Base interactions energy: -364.155
where: short stacking energy: -138.617
Base-Backbone interact. energy: -0.246
local terms energy: -134.093826
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -26.468
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -37.803
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -496.957284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.957284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.638648 (E_RNA)
where:
Base-Base interactions energy: -353.593
where: short stacking energy: -139.449
Base-Backbone interact. energy: -0.049
local terms energy: -143.996485
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -17.337
tors. eta vs tors. theta energy: -44.664
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: 1, replica: 2
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -563.953197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.953197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.395645 (E_RNA)
where:
Base-Base interactions energy: -398.840
where: short stacking energy: -161.210
Base-Backbone interact. energy: -0.004
local terms energy: -165.551695
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -28.448
tors. eta vs tors. theta energy: -49.015
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: 9
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -549.915269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.915269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.452520 (E_RNA)
where:
Base-Base interactions energy: -381.538
where: short stacking energy: -150.115
Base-Backbone interact. energy: -0.001
local terms energy: -169.522905
where:
bonds (distance) C4'-P energy: -29.905
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -50.514
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -548.435259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.435259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.540718 (E_RNA)
where:
Base-Base interactions energy: -388.089
where: short stacking energy: -152.492
Base-Backbone interact. energy: 0.217
local terms energy: -160.669219
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -27.091
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -49.629
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: 369
Temperature: 1.050000
Total energy: -539.823972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.823972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.958581 (E_RNA)
where:
Base-Base interactions energy: -383.710
where: short stacking energy: -145.095
Base-Backbone interact. energy: -0.002
local terms energy: -156.246732
where:
bonds (distance) C4'-P energy: -24.292
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -47.993
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: 3
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -520.919163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.919163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.821301 (E_RNA)
where:
Base-Base interactions energy: -379.264
where: short stacking energy: -145.624
Base-Backbone interact. energy: -0.156
local terms energy: -143.537058
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -26.919
flat angles C4'-P-C4' energy: -33.602
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -511.061457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.061457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.742149 (E_RNA)
where:
Base-Base interactions energy: -361.707
where: short stacking energy: -136.089
Base-Backbone interact. energy: -0.045
local terms energy: -150.542604
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -47.282
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -517.341369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.341369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.747359 (E_RNA)
where:
Base-Base interactions energy: -374.253
where: short stacking energy: -141.022
Base-Backbone interact. energy: -0.002
local terms energy: -143.492383
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -27.538
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -47.399
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: 10
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -485.567083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.567083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.001015 (E_RNA)
where:
Base-Base interactions energy: -349.526
where: short stacking energy: -132.458
Base-Backbone interact. energy: -0.304
local terms energy: -136.490007
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -41.174
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -498.253052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.253052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.550229 (E_RNA)
where:
Base-Base interactions energy: -361.886
where: short stacking energy: -136.587
Base-Backbone interact. energy: -0.005
local terms energy: -136.658905
where:
bonds (distance) C4'-P energy: -21.331
bonds (distance) P-C4' energy: -17.500
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -26.159
tors. eta vs tors. theta energy: -44.495
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: 10, replica: 1
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -481.581050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.581050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.503439 (E_RNA)
where:
Base-Base interactions energy: -342.867
where: short stacking energy: -131.996
Base-Backbone interact. energy: -0.180
local terms energy: -139.456262
where:
bonds (distance) C4'-P energy: -17.859
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -24.771
flat angles P-C4'-P energy: -21.630
tors. eta vs tors. theta energy: -44.703
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -552.810211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.810211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.036133 (E_RNA)
where:
Base-Base interactions energy: -402.381
where: short stacking energy: -157.249
Base-Backbone interact. energy: -0.002
local terms energy: -152.021469
where:
bonds (distance) C4'-P energy: -21.722
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -34.292
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -556.663680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.663680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.749948 (E_RNA)
where:
Base-Base interactions energy: -393.502
where: short stacking energy: -152.445
Base-Backbone interact. energy: -0.001
local terms energy: -163.247347
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -31.499
flat angles P-C4'-P energy: -24.873
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -546.334707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.334707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.541050 (E_RNA)
where:
Base-Base interactions energy: -394.881
where: short stacking energy: -154.733
Base-Backbone interact. energy: -0.239
local terms energy: -151.420658
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -24.412
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -47.437
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: 7
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -537.680885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.680885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.046560 (E_RNA)
where:
Base-Base interactions energy: -384.211
where: short stacking energy: -145.403
Base-Backbone interact. energy: -0.002
local terms energy: -153.832933
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -47.023
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: 4
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -520.963890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.963890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.315252 (E_RNA)
where:
Base-Base interactions energy: -367.039
where: short stacking energy: -139.634
Base-Backbone interact. energy: -0.007
local terms energy: -154.646061
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -511.761772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.761772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.435721 (E_RNA)
where:
Base-Base interactions energy: -374.013
where: short stacking energy: -143.924
Base-Backbone interact. energy: -0.045
local terms energy: -138.378107
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -11.400
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -48.411
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: 7, replica: 8
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -510.623683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.623683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.464000 (E_RNA)
where:
Base-Base interactions energy: -372.547
where: short stacking energy: -141.747
Base-Backbone interact. energy: -0.003
local terms energy: -138.914288
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -497.113969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.113969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.227308 (E_RNA)
where:
Base-Base interactions energy: -355.669
where: short stacking energy: -135.151
Base-Backbone interact. energy: -0.033
local terms energy: -143.773510
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -22.023
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -44.457
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -494.780236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.780236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.525419 (E_RNA)
where:
Base-Base interactions energy: -353.725
where: short stacking energy: -133.120
Base-Backbone interact. energy: -0.005
local terms energy: -141.795662
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -42.604
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: 6
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -474.597173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.065304 (E_RNA)
where:
Base-Base interactions energy: -359.278
where: short stacking energy: -141.419
Base-Backbone interact. energy: -0.003
local terms energy: -115.784494
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -19.983
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -41.430
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: 1, replica: 9
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -562.778388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.778388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.960856 (E_RNA)
where:
Base-Base interactions energy: -399.269
where: short stacking energy: -156.351
Base-Backbone interact. energy: -0.001
local terms energy: -163.691375
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -45.376
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -556.776939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.776939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.116457 (E_RNA)
where:
Base-Base interactions energy: -391.934
where: short stacking energy: -152.936
Base-Backbone interact. energy: 0.015
local terms energy: -165.196554
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -26.049
tors. eta vs tors. theta energy: -48.348
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: 3, replica: 5
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -556.107262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.107262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.151040 (E_RNA)
where:
Base-Base interactions energy: -397.481
where: short stacking energy: -155.498
Base-Backbone interact. energy: -0.001
local terms energy: -158.669782
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -30.489
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -532.162082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.162082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.363325 (E_RNA)
where:
Base-Base interactions energy: -378.823
where: short stacking energy: -142.737
Base-Backbone interact. energy: -0.009
local terms energy: -153.951724
where:
bonds (distance) C4'-P energy: -28.770
bonds (distance) P-C4' energy: -21.992
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -47.598
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -533.075417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.075417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.240781 (E_RNA)
where:
Base-Base interactions energy: -390.842
where: short stacking energy: -147.662
Base-Backbone interact. energy: -0.111
local terms energy: -142.287874
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -45.193
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -527.036273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.036273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.931080 (E_RNA)
where:
Base-Base interactions energy: -382.093
where: short stacking energy: -149.013
Base-Backbone interact. energy: -0.992
local terms energy: -145.561134
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -43.893
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -505.091457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.091457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.120195 (E_RNA)
where:
Base-Base interactions energy: -376.247
where: short stacking energy: -144.091
Base-Backbone interact. energy: -0.044
local terms energy: -129.201970
where:
bonds (distance) C4'-P energy: -23.508
bonds (distance) P-C4' energy: -17.873
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -45.424
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -510.527687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.527687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.712212 (E_RNA)
where:
Base-Base interactions energy: -375.070
where: short stacking energy: -140.728
Base-Backbone interact. energy: -0.068
local terms energy: -136.245933
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -45.374
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -495.521133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.521133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.021965 (E_RNA)
where:
Base-Base interactions energy: -361.473
where: short stacking energy: -138.872
Base-Backbone interact. energy: -0.138
local terms energy: -134.644542
where:
bonds (distance) C4'-P energy: -19.303
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -25.209
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -40.714
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -487.648194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.648194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.461800 (E_RNA)
where:
Base-Base interactions energy: -354.619
where: short stacking energy: -135.631
Base-Backbone interact. energy: -0.034
local terms energy: -133.808969
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -43.555
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -562.346435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.346435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.466801 (E_RNA)
where:
Base-Base interactions energy: -400.761
where: short stacking energy: -162.302
Base-Backbone interact. energy: -0.003
local terms energy: -161.702812
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -31.466
flat angles P-C4'-P energy: -26.677
tors. eta vs tors. theta energy: -49.100
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -560.190957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.190957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.227746 (E_RNA)
where:
Base-Base interactions energy: -393.424
where: short stacking energy: -156.570
Base-Backbone interact. energy: -0.001
local terms energy: -166.802170
where:
bonds (distance) C4'-P energy: -34.255
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -27.764
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -535.959381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.959381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.132749 (E_RNA)
where:
Base-Base interactions energy: -380.639
where: short stacking energy: -149.837
Base-Backbone interact. energy: -0.005
local terms energy: -155.529982
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: -47.322
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -529.358343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.358343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.790365 (E_RNA)
where:
Base-Base interactions energy: -377.429
where: short stacking energy: -145.823
Base-Backbone interact. energy: -0.077
local terms energy: -152.606540
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -21.765
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -524.984765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.984765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.137025 (E_RNA)
where:
Base-Base interactions energy: -386.757
where: short stacking energy: -147.192
Base-Backbone interact. energy: -0.019
local terms energy: -138.361507
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -20.550
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -16.668
tors. eta vs tors. theta energy: -45.784
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -513.797585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.797585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.989524 (E_RNA)
where:
Base-Base interactions energy: -372.680
where: short stacking energy: -145.887
Base-Backbone interact. energy: -0.363
local terms energy: -140.946392
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -45.179
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: 3
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -508.447474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.447474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.300111 (E_RNA)
where:
Base-Base interactions energy: -371.843
where: short stacking energy: -145.347
Base-Backbone interact. energy: 0.588
local terms energy: -138.044630
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -42.206
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -509.195967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.195967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.417235 (E_RNA)
where:
Base-Base interactions energy: -374.721
where: short stacking energy: -149.445
Base-Backbone interact. energy: -0.008
local terms energy: -135.874752
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -27.969
flat angles C4'-P-C4' energy: -25.993
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -43.702
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -486.467460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.467460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.723425 (E_RNA)
where:
Base-Base interactions energy: -351.999
where: short stacking energy: -131.439
Base-Backbone interact. energy: -0.011
local terms energy: -134.714239
where:
bonds (distance) C4'-P energy: -20.049
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: -38.317
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -469.806040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.806040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.406297 (E_RNA)
where:
Base-Base interactions energy: -342.834
where: short stacking energy: -125.457
Base-Backbone interact. energy: 0.329
local terms energy: -128.263928
where:
bonds (distance) C4'-P energy: -17.987
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -22.628
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -41.136
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -561.187408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.187408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.653899 (E_RNA)
where:
Base-Base interactions energy: -397.650
where: short stacking energy: -163.720
Base-Backbone interact. energy: -0.005
local terms energy: -163.999440
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -49.374
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: 373
Temperature: 0.950000
Total energy: -551.804157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.804157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.044074 (E_RNA)
where:
Base-Base interactions energy: -387.618
where: short stacking energy: -154.063
Base-Backbone interact. energy: -0.009
local terms energy: -165.416852
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -33.652
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -548.445528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.445528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.672098 (E_RNA)
where:
Base-Base interactions energy: -393.095
where: short stacking energy: -150.846
Base-Backbone interact. energy: -0.003
local terms energy: -155.887680
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -545.141264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.141264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.176345 (E_RNA)
where:
Base-Base interactions energy: -388.625
where: short stacking energy: -148.660
Base-Backbone interact. energy: -0.001
local terms energy: -157.523539
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -46.644
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -535.293652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.709085 (E_RNA)
where:
Base-Base interactions energy: -392.578
where: short stacking energy: -153.510
Base-Backbone interact. energy: -0.393
local terms energy: -144.328150
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -519.328212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.328212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.463042 (E_RNA)
where:
Base-Base interactions energy: -381.735
where: short stacking energy: -147.960
Base-Backbone interact. energy: -0.001
local terms energy: -137.727741
where:
bonds (distance) C4'-P energy: -15.545
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -47.699
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -511.708572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.708572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.730783 (E_RNA)
where:
Base-Base interactions energy: -361.405
where: short stacking energy: -144.481
Base-Backbone interact. energy: -0.633
local terms energy: -150.693304
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -46.934
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: 8, replica: 1
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -503.730138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.730138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.961675 (E_RNA)
where:
Base-Base interactions energy: -363.939
where: short stacking energy: -135.959
Base-Backbone interact. energy: -0.043
local terms energy: -142.189843
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -40.352
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -484.114343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.114343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.008778 (E_RNA)
where:
Base-Base interactions energy: -351.910
where: short stacking energy: -128.283
Base-Backbone interact. energy: -0.135
local terms energy: -132.963580
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -23.649
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -41.894
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: 10, replica: 10
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -489.275358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.275358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.615912 (E_RNA)
where:
Base-Base interactions energy: -356.919
where: short stacking energy: -133.742
Base-Backbone interact. energy: 5.845
local terms energy: -139.640267
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -42.740
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -566.871720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.871720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.317220 (E_RNA)
where:
Base-Base interactions energy: -402.487
where: short stacking energy: -156.929
Base-Backbone interact. energy: -0.001
local terms energy: -164.828961
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -49.264
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: 9
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -560.580127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.580127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.968713 (E_RNA)
where:
Base-Base interactions energy: -397.856
where: short stacking energy: -154.571
Base-Backbone interact. energy: -0.240
local terms energy: -162.872433
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -49.230
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -547.818251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.818251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.002642 (E_RNA)
where:
Base-Base interactions energy: -397.099
where: short stacking energy: -157.286
Base-Backbone interact. energy: -0.001
local terms energy: -150.903205
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -31.561
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -45.595
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: 8
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -537.839937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.839937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.085518 (E_RNA)
where:
Base-Base interactions energy: -386.195
where: short stacking energy: -152.545
Base-Backbone interact. energy: -0.001
local terms energy: -151.889295
where:
bonds (distance) C4'-P energy: -20.560
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -35.957
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -539.026218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.026218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.211492 (E_RNA)
where:
Base-Base interactions energy: -382.397
where: short stacking energy: -144.756
Base-Backbone interact. energy: -0.154
local terms energy: -157.193975
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -48.867
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -528.363996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.363996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.654922 (E_RNA)
where:
Base-Base interactions energy: -376.397
where: short stacking energy: -146.488
Base-Backbone interact. energy: -0.002
local terms energy: -154.270219
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -25.469
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -515.026178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.026178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.048175 (E_RNA)
where:
Base-Base interactions energy: -377.624
where: short stacking energy: -141.115
Base-Backbone interact. energy: 1.000
local terms energy: -138.424258
where:
bonds (distance) C4'-P energy: -27.297
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -43.931
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -499.018983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.254525 (E_RNA)
where:
Base-Base interactions energy: -377.466
where: short stacking energy: -144.657
Base-Backbone interact. energy: -0.167
local terms energy: -122.167603
where:
bonds (distance) C4'-P energy: -10.625
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -26.224
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -491.469302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.469302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.553347 (E_RNA)
where:
Base-Base interactions energy: -362.473
where: short stacking energy: -142.951
Base-Backbone interact. energy: -0.189
local terms energy: -129.891476
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -45.717
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: 10, replica: 10
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -492.822112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.822112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.163136 (E_RNA)
where:
Base-Base interactions energy: -364.998
where: short stacking energy: -133.068
Base-Backbone interact. energy: -0.624
local terms energy: -128.069726
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -20.685
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -40.113
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -564.160327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.160327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.227635 (E_RNA)
where:
Base-Base interactions energy: -399.931
where: short stacking energy: -152.573
Base-Backbone interact. energy: -0.176
local terms energy: -164.120515
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -28.968
tors. eta vs tors. theta energy: -50.292
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -555.539616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.539616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.732544 (E_RNA)
where:
Base-Base interactions energy: -401.975
where: short stacking energy: -159.590
Base-Backbone interact. energy: -0.006
local terms energy: -154.404216
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -49.387
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -542.081478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.081478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.345682 (E_RNA)
where:
Base-Base interactions energy: -382.729
where: short stacking energy: -152.964
Base-Backbone interact. energy: -0.008
local terms energy: -159.694803
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -35.243
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -49.620
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -543.320764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.320764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.068565 (E_RNA)
where:
Base-Base interactions energy: -381.000
where: short stacking energy: -149.537
Base-Backbone interact. energy: -0.003
local terms energy: -163.065034
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -35.860
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -47.640
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: 4
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -532.170480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.170480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.388720 (E_RNA)
where:
Base-Base interactions energy: -390.195
where: short stacking energy: -151.298
Base-Backbone interact. energy: -0.009
local terms energy: -142.772627
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -26.123
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -531.387601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.387601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.802882 (E_RNA)
where:
Base-Base interactions energy: -381.343
where: short stacking energy: -145.685
Base-Backbone interact. energy: -0.240
local terms energy: -150.219844
where:
bonds (distance) C4'-P energy: -20.186
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -25.200
tors. eta vs tors. theta energy: -44.177
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -521.075928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.075928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.379649 (E_RNA)
where:
Base-Base interactions energy: -372.219
where: short stacking energy: -146.826
Base-Backbone interact. energy: -0.006
local terms energy: -149.155045
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -23.806
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -45.205
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -495.770402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.770402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.089822 (E_RNA)
where:
Base-Base interactions energy: -366.133
where: short stacking energy: -136.463
Base-Backbone interact. energy: -0.174
local terms energy: -129.783301
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -25.961
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -501.951760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.951760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.365827 (E_RNA)
where:
Base-Base interactions energy: -362.284
where: short stacking energy: -138.757
Base-Backbone interact. energy: -0.016
local terms energy: -141.424492
where:
bonds (distance) C4'-P energy: -24.142
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -43.879
Dist. restrs. and SS energy: 0.414 (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: 10
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -485.066855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.066855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.567661 (E_RNA)
where:
Base-Base interactions energy: -359.814
where: short stacking energy: -137.800
Base-Backbone interact. energy: -0.033
local terms energy: -125.952609
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -22.942
flat angles C4'-P-C4' energy: -21.996
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -40.424
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -559.194114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.194114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.505517 (E_RNA)
where:
Base-Base interactions energy: -403.569
where: short stacking energy: -159.777
Base-Backbone interact. energy: -0.002
local terms energy: -155.934713
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -22.680
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -50.108
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: 2
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -554.527267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.527267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.849681 (E_RNA)
where:
Base-Base interactions energy: -389.924
where: short stacking energy: -155.403
Base-Backbone interact. energy: -0.011
local terms energy: -165.689417
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -50.765
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -550.312611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.312611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.905655 (E_RNA)
where:
Base-Base interactions energy: -389.790
where: short stacking energy: -156.309
Base-Backbone interact. energy: -0.042
local terms energy: -161.074087
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -33.451
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -47.933
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -540.746496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.746496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.207894 (E_RNA)
where:
Base-Base interactions energy: -376.735
where: short stacking energy: -147.703
Base-Backbone interact. energy: -0.001
local terms energy: -164.472395
where:
bonds (distance) C4'-P energy: -31.848
bonds (distance) P-C4' energy: -31.994
flat angles C4'-P-C4' energy: -33.169
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -533.748259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.748259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.185484 (E_RNA)
where:
Base-Base interactions energy: -374.623
where: short stacking energy: -147.129
Base-Backbone interact. energy: -0.148
local terms energy: -159.413631
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -45.978
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: 376
Temperature: 1.150000
Total energy: -511.844717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.844717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.227087 (E_RNA)
where:
Base-Base interactions energy: -366.211
where: short stacking energy: -139.664
Base-Backbone interact. energy: -0.291
local terms energy: -146.046056
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -27.101
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -45.288
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -508.089208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.089208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.345983 (E_RNA)
where:
Base-Base interactions energy: -363.572
where: short stacking energy: -140.394
Base-Backbone interact. energy: -0.619
local terms energy: -146.091664
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -27.224
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -46.050
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -479.851174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.851174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.379122 (E_RNA)
where:
Base-Base interactions energy: -352.651
where: short stacking energy: -130.249
Base-Backbone interact. energy: -0.047
local terms energy: -127.681366
where:
bonds (distance) C4'-P energy: -14.323
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -25.806
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -43.008
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -497.502728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.502728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.760203 (E_RNA)
where:
Base-Base interactions energy: -359.159
where: short stacking energy: -137.615
Base-Backbone interact. energy: -0.723
local terms energy: -137.878699
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -41.958
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: 10, replica: 10
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -488.418742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.418742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.958383 (E_RNA)
where:
Base-Base interactions energy: -348.730
where: short stacking energy: -134.295
Base-Backbone interact. energy: -0.008
local terms energy: -141.071991
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -563.281387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.281387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.416675 (E_RNA)
where:
Base-Base interactions energy: -388.992
where: short stacking energy: -150.049
Base-Backbone interact. energy: -0.002
local terms energy: -174.423115
where:
bonds (distance) C4'-P energy: -33.558
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -27.036
tors. eta vs tors. theta energy: -48.639
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -553.295195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.295195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.373234 (E_RNA)
where:
Base-Base interactions energy: -400.965
where: short stacking energy: -155.717
Base-Backbone interact. energy: -0.003
local terms energy: -153.567432
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -46.520
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -547.128896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.128896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.425830 (E_RNA)
where:
Base-Base interactions energy: -386.919
where: short stacking energy: -148.672
Base-Backbone interact. energy: -0.289
local terms energy: -161.420729
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -26.221
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -48.747
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -545.926872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.926872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.371636 (E_RNA)
where:
Base-Base interactions energy: -395.277
where: short stacking energy: -156.679
Base-Backbone interact. energy: -0.030
local terms energy: -155.542854
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -46.866
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -532.480153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.480153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.584971 (E_RNA)
where:
Base-Base interactions energy: -388.502
where: short stacking energy: -149.059
Base-Backbone interact. energy: -0.006
local terms energy: -144.076891
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -25.418
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -531.512125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.512125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.743771 (E_RNA)
where:
Base-Base interactions energy: -382.749
where: short stacking energy: -146.913
Base-Backbone interact. energy: -0.004
local terms energy: -151.413155
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -512.148644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.148644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.045243 (E_RNA)
where:
Base-Base interactions energy: -374.245
where: short stacking energy: -146.862
Base-Backbone interact. energy: -0.005
local terms energy: -142.002222
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -46.689
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -502.171242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.171242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.779528 (E_RNA)
where:
Base-Base interactions energy: -364.856
where: short stacking energy: -140.612
Base-Backbone interact. energy: -0.040
local terms energy: -138.139611
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -46.442
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -501.363809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.363809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.577066 (E_RNA)
where:
Base-Base interactions energy: -366.736
where: short stacking energy: -139.763
Base-Backbone interact. energy: -0.049
local terms energy: -134.792046
where:
bonds (distance) C4'-P energy: -17.644
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -42.766
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: 10, replica: 10
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -489.130865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.130865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.627828 (E_RNA)
where:
Base-Base interactions energy: -353.986
where: short stacking energy: -131.226
Base-Backbone interact. energy: -0.080
local terms energy: -135.599411
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -14.946
tors. eta vs tors. theta energy: -43.289
Dist. restrs. and SS energy: 0.497 (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: 2
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -555.241141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.241141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.461337 (E_RNA)
where:
Base-Base interactions energy: -401.199
where: short stacking energy: -158.837
Base-Backbone interact. energy: -0.134
local terms energy: -155.354207
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -561.343213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.343213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.560326 (E_RNA)
where:
Base-Base interactions energy: -396.043
where: short stacking energy: -158.169
Base-Backbone interact. energy: -0.001
local terms energy: -165.666673
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -32.163
flat angles C4'-P-C4' energy: -36.240
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -45.974
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -546.633222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.633222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.902360 (E_RNA)
where:
Base-Base interactions energy: -393.089
where: short stacking energy: -154.330
Base-Backbone interact. energy: -0.140
local terms energy: -153.673345
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -31.926
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -47.964
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -534.625674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.625674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.889311 (E_RNA)
where:
Base-Base interactions energy: -376.474
where: short stacking energy: -145.898
Base-Backbone interact. energy: -0.575
local terms energy: -158.069826
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -535.819568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.819568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.314003 (E_RNA)
where:
Base-Base interactions energy: -378.186
where: short stacking energy: -142.759
Base-Backbone interact. energy: -0.745
local terms energy: -157.641634
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -521.671859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.671859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.840218 (E_RNA)
where:
Base-Base interactions energy: -370.792
where: short stacking energy: -138.391
Base-Backbone interact. energy: -0.093
local terms energy: -150.955353
where:
bonds (distance) C4'-P energy: -30.387
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -42.477
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: 7
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -517.356947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.356947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.963902 (E_RNA)
where:
Base-Base interactions energy: -377.280
where: short stacking energy: -150.020
Base-Backbone interact. energy: -0.000
local terms energy: -140.683057
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -45.286
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -509.047754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.047754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.492236 (E_RNA)
where:
Base-Base interactions energy: -360.228
where: short stacking energy: -129.493
Base-Backbone interact. energy: -0.204
local terms energy: -149.059751
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -48.618
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: 10
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -509.027774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.341669 (E_RNA)
where:
Base-Base interactions energy: -366.581
where: short stacking energy: -136.760
Base-Backbone interact. energy: -0.001
local terms energy: -143.174531
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -21.313
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -489.675656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.675656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.074550 (E_RNA)
where:
Base-Base interactions energy: -362.317
where: short stacking energy: -138.385
Base-Backbone interact. energy: -0.052
local terms energy: -128.550347
where:
bonds (distance) C4'-P energy: -16.179
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -24.710
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -43.618
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -556.504864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.504864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.676580 (E_RNA)
where:
Base-Base interactions energy: -390.239
where: short stacking energy: -156.144
Base-Backbone interact. energy: -0.125
local terms energy: -166.312124
where:
bonds (distance) C4'-P energy: -31.770
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -48.208
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: 5
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -554.202269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.202269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.817771 (E_RNA)
where:
Base-Base interactions energy: -391.270
where: short stacking energy: -157.178
Base-Backbone interact. energy: -0.000
local terms energy: -163.832779
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -51.295
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -543.986322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.986322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.058858 (E_RNA)
where:
Base-Base interactions energy: -391.577
where: short stacking energy: -144.867
Base-Backbone interact. energy: -0.010
local terms energy: -153.728496
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -26.979
tors. eta vs tors. theta energy: -45.112
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -537.508300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.508300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.091107 (E_RNA)
where:
Base-Base interactions energy: -387.279
where: short stacking energy: -152.791
Base-Backbone interact. energy: -0.095
local terms energy: -150.716746
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -30.644
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -47.534
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: 5, replica: 1
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -522.709070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.709070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.973586 (E_RNA)
where:
Base-Base interactions energy: -369.398
where: short stacking energy: -138.964
Base-Backbone interact. energy: -0.045
local terms energy: -153.531166
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -21.295
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -520.468711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.468711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.744740 (E_RNA)
where:
Base-Base interactions energy: -386.606
where: short stacking energy: -145.767
Base-Backbone interact. energy: -0.063
local terms energy: -134.075178
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -25.430
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -46.786
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: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -509.284350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.786830 (E_RNA)
where:
Base-Base interactions energy: -363.826
where: short stacking energy: -142.889
Base-Backbone interact. energy: -0.001
local terms energy: -146.234167
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -504.346294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.346294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.728624 (E_RNA)
where:
Base-Base interactions energy: -363.787
where: short stacking energy: -140.042
Base-Backbone interact. energy: -0.068
local terms energy: -140.872873
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -42.005
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -497.893912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.893912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.478584 (E_RNA)
where:
Base-Base interactions energy: -365.685
where: short stacking energy: -134.444
Base-Backbone interact. energy: -0.025
local terms energy: -132.768214
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -495.098332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.098332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.698332 (E_RNA)
where:
Base-Base interactions energy: -352.780
where: short stacking energy: -135.652
Base-Backbone interact. energy: -0.004
local terms energy: -142.914062
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -45.469
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: 5
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -559.119361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.119361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.614605 (E_RNA)
where:
Base-Base interactions energy: -401.483
where: short stacking energy: -155.557
Base-Backbone interact. energy: -0.002
local terms energy: -158.129494
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -48.888
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: 2
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -542.404904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.404904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.076159 (E_RNA)
where:
Base-Base interactions energy: -386.776
where: short stacking energy: -159.988
Base-Backbone interact. energy: -0.003
local terms energy: -156.297635
where:
bonds (distance) C4'-P energy: -26.067
bonds (distance) P-C4' energy: -31.519
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -48.277
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: 4
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -551.120978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.120978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.415335 (E_RNA)
where:
Base-Base interactions energy: -388.891
where: short stacking energy: -151.443
Base-Backbone interact. energy: 0.024
local terms energy: -163.547951
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -26.424
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -535.140986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.140986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.448377 (E_RNA)
where:
Base-Base interactions energy: -379.780
where: short stacking energy: -151.218
Base-Backbone interact. energy: -0.089
local terms energy: -155.579178
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -527.258849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.258849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.735542 (E_RNA)
where:
Base-Base interactions energy: -382.979
where: short stacking energy: -147.913
Base-Backbone interact. energy: -0.005
local terms energy: -146.369238
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -44.226
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -532.890953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.890953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.086615 (E_RNA)
where:
Base-Base interactions energy: -380.060
where: short stacking energy: -149.987
Base-Backbone interact. energy: -0.001
local terms energy: -153.063599
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -27.036
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -46.555
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -507.059805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.632888 (E_RNA)
where:
Base-Base interactions energy: -376.267
where: short stacking energy: -146.003
Base-Backbone interact. energy: -0.087
local terms energy: -131.278753
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -25.431
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -44.120
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -504.740956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.150941 (E_RNA)
where:
Base-Base interactions energy: -375.869
where: short stacking energy: -151.829
Base-Backbone interact. energy: -0.714
local terms energy: -128.568665
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -45.508
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: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -501.136419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.136419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.362590 (E_RNA)
where:
Base-Base interactions energy: -365.169
where: short stacking energy: -140.883
Base-Backbone interact. energy: -0.055
local terms energy: -136.138652
where:
bonds (distance) C4'-P energy: -14.859
bonds (distance) P-C4' energy: -20.589
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -46.660
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -482.424116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.424116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.162435 (E_RNA)
where:
Base-Base interactions energy: -355.187
where: short stacking energy: -128.082
Base-Backbone interact. energy: -0.004
local terms energy: -127.971166
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -16.430
tors. eta vs tors. theta energy: -45.725
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: 5
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -555.720634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.720634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.795362 (E_RNA)
where:
Base-Base interactions energy: -394.429
where: short stacking energy: -153.723
Base-Backbone interact. energy: -0.058
local terms energy: -161.308951
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -27.637
tors. eta vs tors. theta energy: -51.452
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -552.640589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.640589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.864932 (E_RNA)
where:
Base-Base interactions energy: -385.960
where: short stacking energy: -153.488
Base-Backbone interact. energy: -0.164
local terms energy: -166.740474
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -47.254
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -548.025039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.025039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.118847 (E_RNA)
where:
Base-Base interactions energy: -386.637
where: short stacking energy: -141.022
Base-Backbone interact. energy: -0.048
local terms energy: -161.433273
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -550.183181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.183181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.226059 (E_RNA)
where:
Base-Base interactions energy: -388.063
where: short stacking energy: -149.453
Base-Backbone interact. energy: -0.007
local terms energy: -163.156240
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -51.282
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: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -529.722086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.722086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.990237 (E_RNA)
where:
Base-Base interactions energy: -383.617
where: short stacking energy: -154.020
Base-Backbone interact. energy: -0.001
local terms energy: -146.371733
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -51.069
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: 381
Temperature: 1.150000
Total energy: -509.605300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.605300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.832284 (E_RNA)
where:
Base-Base interactions energy: -366.435
where: short stacking energy: -140.673
Base-Backbone interact. energy: -0.108
local terms energy: -143.289039
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -22.161
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -42.118
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -524.488989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.488989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.326516 (E_RNA)
where:
Base-Base interactions energy: -368.208
where: short stacking energy: -147.538
Base-Backbone interact. energy: -0.002
local terms energy: -157.117176
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -46.279
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -509.528098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.528098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.990599 (E_RNA)
where:
Base-Base interactions energy: -371.095
where: short stacking energy: -143.589
Base-Backbone interact. energy: -0.108
local terms energy: -139.073590
where:
bonds (distance) C4'-P energy: -25.516
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -21.270
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -42.562
Dist. restrs. and SS energy: 0.463 (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: 9
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -486.102500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.102500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.673521 (E_RNA)
where:
Base-Base interactions energy: -358.017
where: short stacking energy: -137.396
Base-Backbone interact. energy: -0.003
local terms energy: -128.653669
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -9.915
tors. eta vs tors. theta energy: -42.797
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -480.222296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.222296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.717049 (E_RNA)
where:
Base-Base interactions energy: -336.214
where: short stacking energy: -132.023
Base-Backbone interact. energy: -0.295
local terms energy: -144.208517
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -25.446
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -557.487741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.487741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.602472 (E_RNA)
where:
Base-Base interactions energy: -397.559
where: short stacking energy: -158.575
Base-Backbone interact. energy: -0.003
local terms energy: -162.328415
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -26.663
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -559.056822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.056822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.412759 (E_RNA)
where:
Base-Base interactions energy: -400.220
where: short stacking energy: -161.029
Base-Backbone interact. energy: -0.003
local terms energy: -159.744177
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -24.128
flat angles C4'-P-C4' energy: -34.456
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -46.618
Dist. restrs. and SS energy: 0.356 (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: 8
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -538.344023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.344023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.512165 (E_RNA)
where:
Base-Base interactions energy: -385.356
where: short stacking energy: -150.485
Base-Backbone interact. energy: -0.030
local terms energy: -153.126258
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -46.085
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: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -537.233375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.233375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.483333 (E_RNA)
where:
Base-Base interactions energy: -387.806
where: short stacking energy: -152.252
Base-Backbone interact. energy: -0.157
local terms energy: -149.520535
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -49.692
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -524.122708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.122708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.617445 (E_RNA)
where:
Base-Base interactions energy: -375.625
where: short stacking energy: -142.058
Base-Backbone interact. energy: -0.005
local terms energy: -150.743808
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -20.653
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -525.422648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.422648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.754655 (E_RNA)
where:
Base-Base interactions energy: -365.534
where: short stacking energy: -146.227
Base-Backbone interact. energy: -0.001
local terms energy: -160.219962
where:
bonds (distance) C4'-P energy: -25.659
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -513.697607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.697607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.192074 (E_RNA)
where:
Base-Base interactions energy: -359.051
where: short stacking energy: -136.184
Base-Backbone interact. energy: -0.018
local terms energy: -155.122875
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -42.644
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: 10
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -502.411084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.411084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.847628 (E_RNA)
where:
Base-Base interactions energy: -365.983
where: short stacking energy: -141.353
Base-Backbone interact. energy: -0.011
local terms energy: -137.853993
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -43.325
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: 9, replica: 3
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -495.405093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.405093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.430295 (E_RNA)
where:
Base-Base interactions energy: -364.940
where: short stacking energy: -142.942
Base-Backbone interact. energy: -0.048
local terms energy: -131.442429
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -26.585
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -43.375
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: 10, replica: 9
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -480.000236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.000236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.863392 (E_RNA)
where:
Base-Base interactions energy: -359.286
where: short stacking energy: -141.345
Base-Backbone interact. energy: 0.567
local terms energy: -122.144422
where:
bonds (distance) C4'-P energy: -18.165
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -560.789800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.202069 (E_RNA)
where:
Base-Base interactions energy: -406.173
where: short stacking energy: -160.221
Base-Backbone interact. energy: -0.001
local terms energy: -155.447096
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -50.059
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -550.118763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.118763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.245701 (E_RNA)
where:
Base-Base interactions energy: -387.970
where: short stacking energy: -152.829
Base-Backbone interact. energy: -0.009
local terms energy: -162.519809
where:
bonds (distance) C4'-P energy: -32.729
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -52.012
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -544.173753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.173753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.781131 (E_RNA)
where:
Base-Base interactions energy: -386.453
where: short stacking energy: -155.678
Base-Backbone interact. energy: -0.012
local terms energy: -158.454649
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -43.377
Dist. restrs. and SS energy: 0.607 (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: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -539.647630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.647630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.849270 (E_RNA)
where:
Base-Base interactions energy: -389.786
where: short stacking energy: -148.538
Base-Backbone interact. energy: -0.199
local terms energy: -151.659696
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -24.370
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -48.918
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -541.508612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.508612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.732877 (E_RNA)
where:
Base-Base interactions energy: -387.822
where: short stacking energy: -151.152
Base-Backbone interact. energy: -0.003
local terms energy: -153.907967
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -515.281798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.281798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.889089 (E_RNA)
where:
Base-Base interactions energy: -371.548
where: short stacking energy: -138.113
Base-Backbone interact. energy: -0.007
local terms energy: -144.334920
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -43.341
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: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -509.378504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.378504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.561211 (E_RNA)
where:
Base-Base interactions energy: -370.083
where: short stacking energy: -139.634
Base-Backbone interact. energy: -0.020
local terms energy: -139.458120
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -503.063412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.063412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.361935 (E_RNA)
where:
Base-Base interactions energy: -358.617
where: short stacking energy: -132.949
Base-Backbone interact. energy: -0.039
local terms energy: -144.759536
where:
bonds (distance) C4'-P energy: -29.333
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -26.230
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -480.804334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.804334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.533458 (E_RNA)
where:
Base-Base interactions energy: -352.121
where: short stacking energy: -131.022
Base-Backbone interact. energy: -0.006
local terms energy: -129.406805
where:
bonds (distance) C4'-P energy: -20.034
bonds (distance) P-C4' energy: -14.316
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -44.576
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -474.916805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.916805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.307132 (E_RNA)
where:
Base-Base interactions energy: -351.800
where: short stacking energy: -134.556
Base-Backbone interact. energy: -0.526
local terms energy: -122.981417
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -22.137
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -38.818
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -567.474640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.474640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.536850 (E_RNA)
where:
Base-Base interactions energy: -408.708
where: short stacking energy: -160.941
Base-Backbone interact. energy: -0.003
local terms energy: -158.825580
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -47.685
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -554.510726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.510726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.779619 (E_RNA)
where:
Base-Base interactions energy: -391.115
where: short stacking energy: -149.486
Base-Backbone interact. energy: -0.041
local terms energy: -163.687287
where:
bonds (distance) C4'-P energy: -31.144
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -50.330
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -546.032473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.032473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.589489 (E_RNA)
where:
Base-Base interactions energy: -388.031
where: short stacking energy: -149.760
Base-Backbone interact. energy: -0.001
local terms energy: -158.557956
where:
bonds (distance) C4'-P energy: -20.406
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -37.931
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -48.118
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: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -546.788348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.788348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.095846 (E_RNA)
where:
Base-Base interactions energy: -386.581
where: short stacking energy: -154.336
Base-Backbone interact. energy: -0.067
local terms energy: -160.447929
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -49.402
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -529.609560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.609560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.285170 (E_RNA)
where:
Base-Base interactions energy: -380.744
where: short stacking energy: -147.844
Base-Backbone interact. energy: -0.005
local terms energy: -149.536728
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -22.251
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -514.755436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.755436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.818140 (E_RNA)
where:
Base-Base interactions energy: -372.613
where: short stacking energy: -140.093
Base-Backbone interact. energy: -0.065
local terms energy: -142.140206
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -44.070
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -517.071159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.071159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.394128 (E_RNA)
where:
Base-Base interactions energy: -368.039
where: short stacking energy: -143.571
Base-Backbone interact. energy: -0.007
local terms energy: -149.347870
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -42.804
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: 6
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -509.304242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.304242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.844621 (E_RNA)
where:
Base-Base interactions energy: -372.911
where: short stacking energy: -144.615
Base-Backbone interact. energy: -0.033
local terms energy: -136.900059
where:
bonds (distance) C4'-P energy: -14.117
bonds (distance) P-C4' energy: -20.447
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -493.940360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.940360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.225911 (E_RNA)
where:
Base-Base interactions energy: -356.858
where: short stacking energy: -137.774
Base-Backbone interact. energy: -0.004
local terms energy: -137.363817
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -44.696
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -452.186401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.186401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.546054 (E_RNA)
where:
Base-Base interactions energy: -334.182
where: short stacking energy: -121.052
Base-Backbone interact. energy: 0.227
local terms energy: -118.590847
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -22.682
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -38.560
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -564.680876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.680876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.905317 (E_RNA)
where:
Base-Base interactions energy: -400.738
where: short stacking energy: -153.587
Base-Backbone interact. energy: -0.000
local terms energy: -164.226702
where:
bonds (distance) C4'-P energy: -22.449
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -28.192
tors. eta vs tors. theta energy: -47.925
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -551.231436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.370468 (E_RNA)
where:
Base-Base interactions energy: -392.345
where: short stacking energy: -161.195
Base-Backbone interact. energy: -0.009
local terms energy: -159.753057
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -50.041
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -548.405212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.405212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.560137 (E_RNA)
where:
Base-Base interactions energy: -387.748
where: short stacking energy: -146.725
Base-Backbone interact. energy: -0.004
local terms energy: -160.808078
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -32.221
flat angles P-C4'-P energy: -23.112
tors. eta vs tors. theta energy: -46.795
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: 8
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -546.747540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.747540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.103942 (E_RNA)
where:
Base-Base interactions energy: -382.722
where: short stacking energy: -145.990
Base-Backbone interact. energy: 2.424
local terms energy: -166.805532
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -31.119
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -51.093
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -517.717862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.717862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.940971 (E_RNA)
where:
Base-Base interactions energy: -368.695
where: short stacking energy: -139.037
Base-Backbone interact. energy: -0.009
local terms energy: -149.237194
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -44.075
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -524.638168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.638168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.281692 (E_RNA)
where:
Base-Base interactions energy: -379.996
where: short stacking energy: -147.156
Base-Backbone interact. energy: -0.004
local terms energy: -145.282440
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -502.604137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.604137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.394080 (E_RNA)
where:
Base-Base interactions energy: -365.759
where: short stacking energy: -134.768
Base-Backbone interact. energy: -0.005
local terms energy: -137.630315
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -24.609
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -15.953
tors. eta vs tors. theta energy: -44.180
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -504.634655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.634655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.242438 (E_RNA)
where:
Base-Base interactions energy: -360.428
where: short stacking energy: -136.469
Base-Backbone interact. energy: -0.580
local terms energy: -145.292234
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -40.445
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -482.853693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.327919 (E_RNA)
where:
Base-Base interactions energy: -360.313
where: short stacking energy: -130.218
Base-Backbone interact. energy: -0.125
local terms energy: -122.889842
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -18.326
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -456.407512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.407512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.637146 (E_RNA)
where:
Base-Base interactions energy: -324.745
where: short stacking energy: -125.421
Base-Backbone interact. energy: -0.886
local terms energy: -132.006131
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -24.700
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -36.932
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: 2
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -555.517643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.517643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.564466 (E_RNA)
where:
Base-Base interactions energy: -395.403
where: short stacking energy: -157.422
Base-Backbone interact. energy: -0.009
local terms energy: -161.666165
where:
bonds (distance) C4'-P energy: -32.932
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -560.702422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.702422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.409495 (E_RNA)
where:
Base-Base interactions energy: -389.856
where: short stacking energy: -153.397
Base-Backbone interact. energy: -0.122
local terms energy: -171.430755
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -34.425
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -51.073
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: 3, replica: 8
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -547.632375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.632375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.138446 (E_RNA)
where:
Base-Base interactions energy: -387.208
where: short stacking energy: -149.523
Base-Backbone interact. energy: -0.001
local terms energy: -161.930119
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -541.159286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.159286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.453605 (E_RNA)
where:
Base-Base interactions energy: -385.813
where: short stacking energy: -148.674
Base-Backbone interact. energy: 0.143
local terms energy: -157.572625
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -528.933460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.933460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.421216 (E_RNA)
where:
Base-Base interactions energy: -371.274
where: short stacking energy: -140.577
Base-Backbone interact. energy: -0.001
local terms energy: -158.695634
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -522.054951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.054951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.347431 (E_RNA)
where:
Base-Base interactions energy: -367.489
where: short stacking energy: -142.308
Base-Backbone interact. energy: -0.003
local terms energy: -154.855241
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -45.684
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: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -508.570280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.067203 (E_RNA)
where:
Base-Base interactions energy: -371.603
where: short stacking energy: -136.348
Base-Backbone interact. energy: -0.007
local terms energy: -137.457250
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -44.086
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -500.374950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.374950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.479240 (E_RNA)
where:
Base-Base interactions energy: -364.567
where: short stacking energy: -141.257
Base-Backbone interact. energy: -0.060
local terms energy: -135.851709
where:
bonds (distance) C4'-P energy: -21.048
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -44.960
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -486.537462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.537462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.068742 (E_RNA)
where:
Base-Base interactions energy: -363.195
where: short stacking energy: -140.172
Base-Backbone interact. energy: -0.009
local terms energy: -123.864741
where:
bonds (distance) C4'-P energy: -14.873
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -42.856
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -461.584552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.584552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.995641 (E_RNA)
where:
Base-Base interactions energy: -349.609
where: short stacking energy: -131.734
Base-Backbone interact. energy: 0.927
local terms energy: -113.404473
where:
bonds (distance) C4'-P energy: -12.654
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -15.932
tors. eta vs tors. theta energy: -36.605
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -553.599174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.599174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.349249 (E_RNA)
where:
Base-Base interactions energy: -389.728
where: short stacking energy: -149.380
Base-Backbone interact. energy: -0.042
local terms energy: -165.628536
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -50.745
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -550.629033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.629033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.145066 (E_RNA)
where:
Base-Base interactions energy: -389.090
where: short stacking energy: -153.410
Base-Backbone interact. energy: -0.001
local terms energy: -162.053617
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -48.298
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: 3, replica: 8
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -545.665144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.665144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.728306 (E_RNA)
where:
Base-Base interactions energy: -392.047
where: short stacking energy: -149.047
Base-Backbone interact. energy: -0.123
local terms energy: -153.558933
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -44.713
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: 4, replica: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -526.500973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.500973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.037464 (E_RNA)
where:
Base-Base interactions energy: -374.683
where: short stacking energy: -144.561
Base-Backbone interact. energy: -0.068
local terms energy: -152.328194
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -537.694260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.694260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.090824 (E_RNA)
where:
Base-Base interactions energy: -385.402
where: short stacking energy: -153.026
Base-Backbone interact. energy: -0.001
local terms energy: -152.687473
where:
bonds (distance) C4'-P energy: -18.640
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -50.241
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -511.463082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.463082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.632496 (E_RNA)
where:
Base-Base interactions energy: -376.372
where: short stacking energy: -138.079
Base-Backbone interact. energy: -0.005
local terms energy: -135.256103
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -24.106
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -43.605
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: 387
Temperature: 1.200000
Total energy: -517.687892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.687892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.847518 (E_RNA)
where:
Base-Base interactions energy: -368.644
where: short stacking energy: -143.287
Base-Backbone interact. energy: -0.125
local terms energy: -149.078268
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -45.195
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -503.884569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.884569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.057503 (E_RNA)
where:
Base-Base interactions energy: -371.202
where: short stacking energy: -138.891
Base-Backbone interact. energy: -0.117
local terms energy: -134.101237
where:
bonds (distance) C4'-P energy: -16.328
bonds (distance) P-C4' energy: -26.295
flat angles C4'-P-C4' energy: -25.188
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -41.977
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -481.417071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.417071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.149729 (E_RNA)
where:
Base-Base interactions energy: -352.402
where: short stacking energy: -137.757
Base-Backbone interact. energy: -0.003
local terms energy: -129.744766
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -18.937
tors. eta vs tors. theta energy: -47.846
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: 10, replica: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -455.390461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.390461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.287871 (E_RNA)
where:
Base-Base interactions energy: -329.246
where: short stacking energy: -123.599
Base-Backbone interact. energy: -0.036
local terms energy: -128.006129
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -15.250
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -40.147
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -553.541828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.541828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.785540 (E_RNA)
where:
Base-Base interactions energy: -395.661
where: short stacking energy: -150.689
Base-Backbone interact. energy: -0.019
local terms energy: -159.105477
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -35.758
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -49.505
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: 2, replica: 2
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -549.165124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.165124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.259092 (E_RNA)
where:
Base-Base interactions energy: -390.120
where: short stacking energy: -150.322
Base-Backbone interact. energy: 0.025
local terms energy: -159.163974
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -27.921
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -527.088507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.088507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.517150 (E_RNA)
where:
Base-Base interactions energy: -381.662
where: short stacking energy: -137.567
Base-Backbone interact. energy: -0.173
local terms energy: -145.682149
where:
bonds (distance) C4'-P energy: -22.868
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -17.176
tors. eta vs tors. theta energy: -44.039
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: 4, replica: 8
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -525.342346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.342346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.891801 (E_RNA)
where:
Base-Base interactions energy: -382.123
where: short stacking energy: -149.633
Base-Backbone interact. energy: -0.107
local terms energy: -143.661915
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -23.249
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -46.900
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: 6
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -525.148016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.148016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.271215 (E_RNA)
where:
Base-Base interactions energy: -367.548
where: short stacking energy: -145.707
Base-Backbone interact. energy: -1.213
local terms energy: -156.510067
where:
bonds (distance) C4'-P energy: -28.192
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -45.828
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -519.258221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.258221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.939008 (E_RNA)
where:
Base-Base interactions energy: -373.425
where: short stacking energy: -147.404
Base-Backbone interact. energy: -0.008
local terms energy: -146.542372
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -500.572929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.572929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.720303 (E_RNA)
where:
Base-Base interactions energy: -365.316
where: short stacking energy: -137.802
Base-Backbone interact. energy: -0.072
local terms energy: -135.331493
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -41.492
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -493.233162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.233162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.486040 (E_RNA)
where:
Base-Base interactions energy: -353.167
where: short stacking energy: -124.805
Base-Backbone interact. energy: -0.005
local terms energy: -140.314542
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -40.218
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -466.407999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.407999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.456074 (E_RNA)
where:
Base-Base interactions energy: -336.625
where: short stacking energy: -130.399
Base-Backbone interact. energy: 0.269
local terms energy: -131.099603
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -22.796
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -36.267
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: 10, replica: 3
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -481.049720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.049720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.651772 (E_RNA)
where:
Base-Base interactions energy: -356.720
where: short stacking energy: -138.162
Base-Backbone interact. energy: -0.139
local terms energy: -124.793279
where:
bonds (distance) C4'-P energy: -11.604
bonds (distance) P-C4' energy: -25.404
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -18.381
tors. eta vs tors. theta energy: -40.926
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: 1, replica: 5
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -559.519561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.519561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.895422 (E_RNA)
where:
Base-Base interactions energy: -387.644
where: short stacking energy: -151.704
Base-Backbone interact. energy: -0.145
local terms energy: -172.262668
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -32.904
flat angles C4'-P-C4' energy: -35.872
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -49.810
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -539.404062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.404062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.518379 (E_RNA)
where:
Base-Base interactions energy: -390.344
where: short stacking energy: -149.605
Base-Backbone interact. energy: -0.595
local terms energy: -148.579638
where:
bonds (distance) C4'-P energy: -30.185
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -42.945
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: 2
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -553.993805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.818454 (E_RNA)
where:
Base-Base interactions energy: -398.840
where: short stacking energy: -156.430
Base-Backbone interact. energy: -0.002
local terms energy: -155.976029
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -51.021
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -530.352688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.352688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.663548 (E_RNA)
where:
Base-Base interactions energy: -390.424
where: short stacking energy: -151.549
Base-Backbone interact. energy: -0.239
local terms energy: -141.000997
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -524.339249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.339249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.551488 (E_RNA)
where:
Base-Base interactions energy: -375.272
where: short stacking energy: -148.047
Base-Backbone interact. energy: -0.002
local terms energy: -149.277614
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -28.689
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -516.332258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.332258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.709337 (E_RNA)
where:
Base-Base interactions energy: -375.057
where: short stacking energy: -140.115
Base-Backbone interact. energy: -0.011
local terms energy: -141.641034
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -17.476
tors. eta vs tors. theta energy: -44.824
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: 7
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -521.159311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.159311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.576448 (E_RNA)
where:
Base-Base interactions energy: -379.479
where: short stacking energy: -142.341
Base-Backbone interact. energy: -0.165
local terms energy: -142.550395
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -45.682
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -502.381247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.381247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.992552 (E_RNA)
where:
Base-Base interactions energy: -369.060
where: short stacking energy: -142.599
Base-Backbone interact. energy: -0.254
local terms energy: -134.503879
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -22.349
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -43.830
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -446.139771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.139771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.517081 (E_RNA)
where:
Base-Base interactions energy: -322.196
where: short stacking energy: -118.365
Base-Backbone interact. energy: -0.295
local terms energy: -125.025747
where:
bonds (distance) C4'-P energy: -18.227
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -16.270
tors. eta vs tors. theta energy: -33.996
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -483.898756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.898756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.988008 (E_RNA)
where:
Base-Base interactions energy: -342.940
where: short stacking energy: -135.782
Base-Backbone interact. energy: -0.012
local terms energy: -142.036180
where:
bonds (distance) C4'-P energy: -26.675
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -43.906
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -554.258147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.345599 (E_RNA)
where:
Base-Base interactions energy: -402.792
where: short stacking energy: -157.559
Base-Backbone interact. energy: -0.003
local terms energy: -151.550294
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -47.556
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: 5
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -548.091945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.091945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.057135 (E_RNA)
where:
Base-Base interactions energy: -383.642
where: short stacking energy: -148.180
Base-Backbone interact. energy: -0.007
local terms energy: -165.407813
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -26.667
tors. eta vs tors. theta energy: -48.672
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: 3, replica: 2
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -539.288749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.288749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.662383 (E_RNA)
where:
Base-Base interactions energy: -383.239
where: short stacking energy: -150.433
Base-Backbone interact. energy: -0.002
local terms energy: -156.420810
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -44.729
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -538.002994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.002994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.305612 (E_RNA)
where:
Base-Base interactions energy: -384.153
where: short stacking energy: -149.805
Base-Backbone interact. energy: -0.297
local terms energy: -154.241402
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -45.081
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -526.369079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.369079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.647552 (E_RNA)
where:
Base-Base interactions energy: -382.927
where: short stacking energy: -145.232
Base-Backbone interact. energy: -0.005
local terms energy: -143.714819
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -43.413
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: 6
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -517.597260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.597260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.985813 (E_RNA)
where:
Base-Base interactions energy: -364.936
where: short stacking energy: -135.033
Base-Backbone interact. energy: -0.001
local terms energy: -153.048651
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -35.171
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -44.542
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: 390
Temperature: 1.200000
Total energy: -519.996815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.996815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.445744 (E_RNA)
where:
Base-Base interactions energy: -366.347
where: short stacking energy: -132.992
Base-Backbone interact. energy: -0.127
local terms energy: -153.972126
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -26.828
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -48.551
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: 4
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -496.578713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.578713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.876277 (E_RNA)
where:
Base-Base interactions energy: -358.707
where: short stacking energy: -133.324
Base-Backbone interact. energy: -0.108
local terms energy: -138.369332
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -27.521
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -42.393
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -463.983690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.983690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.198682 (E_RNA)
where:
Base-Base interactions energy: -343.094
where: short stacking energy: -122.801
Base-Backbone interact. energy: -0.204
local terms energy: -120.900118
where:
bonds (distance) C4'-P energy: -13.616
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -37.822
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: 10, replica: 9
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -478.838794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.838794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.604356 (E_RNA)
where:
Base-Base interactions energy: -343.495
where: short stacking energy: -133.700
Base-Backbone interact. energy: 0.878
local terms energy: -136.987490
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: -40.283
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: 10
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -558.398559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.398559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.901974 (E_RNA)
where:
Base-Base interactions energy: -393.170
where: short stacking energy: -150.756
Base-Backbone interact. energy: 1.095
local terms energy: -166.826331
where:
bonds (distance) C4'-P energy: -32.606
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -552.373095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.373095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.535097 (E_RNA)
where:
Base-Base interactions energy: -395.947
where: short stacking energy: -155.970
Base-Backbone interact. energy: -0.041
local terms energy: -156.546236
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -48.290
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: 5
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -536.314741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.314741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.407839 (E_RNA)
where:
Base-Base interactions energy: -391.437
where: short stacking energy: -148.696
Base-Backbone interact. energy: -0.008
local terms energy: -144.963059
where:
bonds (distance) C4'-P energy: -24.022
bonds (distance) P-C4' energy: -24.384
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -535.419990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.419990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.746630 (E_RNA)
where:
Base-Base interactions energy: -380.865
where: short stacking energy: -152.703
Base-Backbone interact. energy: -0.015
local terms energy: -155.300373
where:
bonds (distance) C4'-P energy: -22.147
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -535.511475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.511475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.886057 (E_RNA)
where:
Base-Base interactions energy: -384.873
where: short stacking energy: -149.998
Base-Backbone interact. energy: -0.001
local terms energy: -151.011560
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -45.582
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: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -523.173301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.173301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.381681 (E_RNA)
where:
Base-Base interactions energy: -376.798
where: short stacking energy: -148.419
Base-Backbone interact. energy: -0.575
local terms energy: -146.008072
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -47.797
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -512.562541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.562541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.917086 (E_RNA)
where:
Base-Base interactions energy: -366.789
where: short stacking energy: -143.433
Base-Backbone interact. energy: -1.023
local terms energy: -145.105810
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -46.241
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: 8, replica: 3
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -495.609139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.609139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.072464 (E_RNA)
where:
Base-Base interactions energy: -370.382
where: short stacking energy: -144.617
Base-Backbone interact. energy: 1.398
local terms energy: -127.088458
where:
bonds (distance) C4'-P energy: -16.907
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -14.455
tors. eta vs tors. theta energy: -42.997
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -499.726670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.726670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.010823 (E_RNA)
where:
Base-Base interactions energy: -357.852
where: short stacking energy: -139.870
Base-Backbone interact. energy: -0.005
local terms energy: -142.154387
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -46.060
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -482.161216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.161216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.890722 (E_RNA)
where:
Base-Base interactions energy: -349.378
where: short stacking energy: -136.602
Base-Backbone interact. energy: -0.301
local terms energy: -134.817470
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -23.341
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -42.976
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -559.683723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.683723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.938959 (E_RNA)
where:
Base-Base interactions energy: -402.331
where: short stacking energy: -155.080
Base-Backbone interact. energy: -0.280
local terms energy: -157.328134
where:
bonds (distance) C4'-P energy: -31.861
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -49.045
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -551.767016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.767016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.268219 (E_RNA)
where:
Base-Base interactions energy: -387.202
where: short stacking energy: -150.025
Base-Backbone interact. energy: -0.014
local terms energy: -165.052163
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -46.236
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: 3, replica: 8
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -550.228649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.228649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.745760 (E_RNA)
where:
Base-Base interactions energy: -394.838
where: short stacking energy: -153.553
Base-Backbone interact. energy: -0.290
local terms energy: -156.322654
where:
bonds (distance) C4'-P energy: -24.133
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -542.882430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.882430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.053779 (E_RNA)
where:
Base-Base interactions energy: -384.406
where: short stacking energy: -148.301
Base-Backbone interact. energy: -0.007
local terms energy: -158.640460
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -46.108
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -526.869990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.028037 (E_RNA)
where:
Base-Base interactions energy: -374.288
where: short stacking energy: -141.321
Base-Backbone interact. energy: -0.002
local terms energy: -152.737465
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -32.449
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -537.049483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.049483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.278375 (E_RNA)
where:
Base-Base interactions energy: -386.786
where: short stacking energy: -145.922
Base-Backbone interact. energy: -0.003
local terms energy: -150.489743
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -49.193
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -507.642827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.642827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.962812 (E_RNA)
where:
Base-Base interactions energy: -372.449
where: short stacking energy: -143.014
Base-Backbone interact. energy: -0.250
local terms energy: -135.264178
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -45.098
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: 3
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -494.092209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.092209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.480086 (E_RNA)
where:
Base-Base interactions energy: -359.416
where: short stacking energy: -133.741
Base-Backbone interact. energy: -0.091
local terms energy: -134.973106
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -19.293
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -490.634093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.634093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.036672 (E_RNA)
where:
Base-Base interactions energy: -367.230
where: short stacking energy: -140.641
Base-Backbone interact. energy: -0.049
local terms energy: -123.758468
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -11.113
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -15.410
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -495.207697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.207697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.263969 (E_RNA)
where:
Base-Base interactions energy: -368.334
where: short stacking energy: -143.330
Base-Backbone interact. energy: -0.472
local terms energy: -127.457328
where:
bonds (distance) C4'-P energy: -13.966
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -44.229
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: 1, replica: 10
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -551.388477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.388477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.574700 (E_RNA)
where:
Base-Base interactions energy: -393.940
where: short stacking energy: -154.233
Base-Backbone interact. energy: -0.003
local terms energy: -158.115031
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -560.102657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.102657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.216728 (E_RNA)
where:
Base-Base interactions energy: -403.299
where: short stacking energy: -156.385
Base-Backbone interact. energy: -0.013
local terms energy: -156.904817
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -49.604
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -551.680998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.680998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.775471 (E_RNA)
where:
Base-Base interactions energy: -399.046
where: short stacking energy: -156.929
Base-Backbone interact. energy: -0.002
local terms energy: -152.727105
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -45.273
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -545.045470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.045470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.401934 (E_RNA)
where:
Base-Base interactions energy: -399.376
where: short stacking energy: -153.305
Base-Backbone interact. energy: -0.010
local terms energy: -146.067185
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -47.866
Dist. restrs. and SS energy: 0.356 (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: 6
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -525.428536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.428536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.659580 (E_RNA)
where:
Base-Base interactions energy: -378.353
where: short stacking energy: -141.537
Base-Backbone interact. energy: -0.280
local terms energy: -148.656274
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -27.888
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -525.353266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.353266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.778572 (E_RNA)
where:
Base-Base interactions energy: -387.323
where: short stacking energy: -153.271
Base-Backbone interact. energy: 0.130
local terms energy: -140.200962
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -503.227414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.227414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.791899 (E_RNA)
where:
Base-Base interactions energy: -359.606
where: short stacking energy: -128.098
Base-Backbone interact. energy: 0.318
local terms energy: -144.504514
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -29.571
flat angles C4'-P-C4' energy: -25.282
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -41.215
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: 9
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -493.237435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.237435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.447864 (E_RNA)
where:
Base-Base interactions energy: -362.287
where: short stacking energy: -137.379
Base-Backbone interact. energy: 0.913
local terms energy: -134.811015
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -41.536
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -496.573096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.573096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.201814 (E_RNA)
where:
Base-Base interactions energy: -362.026
where: short stacking energy: -134.944
Base-Backbone interact. energy: -0.123
local terms energy: -135.052916
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -15.981
tors. eta vs tors. theta energy: -43.233
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: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -485.437556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.437556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.001167 (E_RNA)
where:
Base-Base interactions energy: -349.620
where: short stacking energy: -132.325
Base-Backbone interact. energy: -0.010
local terms energy: -136.370445
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -24.354
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -19.469
tors. eta vs tors. theta energy: -44.877
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: 1, replica: 2
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -555.527913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.527913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.701749 (E_RNA)
where:
Base-Base interactions energy: -396.075
where: short stacking energy: -151.015
Base-Backbone interact. energy: -0.022
local terms energy: -159.604903
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -33.570
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -47.108
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: 10
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -553.336588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.336588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.501441 (E_RNA)
where:
Base-Base interactions energy: -393.136
where: short stacking energy: -158.169
Base-Backbone interact. energy: -0.414
local terms energy: -159.951971
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -45.907
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -542.893601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.893601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.194826 (E_RNA)
where:
Base-Base interactions energy: -387.686
where: short stacking energy: -153.584
Base-Backbone interact. energy: -0.211
local terms energy: -155.297630
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -48.345
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: 8
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -540.098909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.098909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.044662 (E_RNA)
where:
Base-Base interactions energy: -393.546
where: short stacking energy: -156.845
Base-Backbone interact. energy: -0.001
local terms energy: -147.497463
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -22.832
flat angles P-C4'-P energy: -16.730
tors. eta vs tors. theta energy: -49.776
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: 5, replica: 1
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -525.631101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.631101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.682414 (E_RNA)
where:
Base-Base interactions energy: -372.072
where: short stacking energy: -142.795
Base-Backbone interact. energy: -0.017
local terms energy: -154.592595
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -45.998
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: 6, replica: 6
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -532.029184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.029184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.202226 (E_RNA)
where:
Base-Base interactions energy: -379.928
where: short stacking energy: -147.710
Base-Backbone interact. energy: -0.002
local terms energy: -153.460401
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -42.649
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -516.090783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.090783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.254728 (E_RNA)
where:
Base-Base interactions energy: -380.938
where: short stacking energy: -151.068
Base-Backbone interact. energy: -0.010
local terms energy: -135.569654
where:
bonds (distance) C4'-P energy: -18.970
bonds (distance) P-C4' energy: -22.083
flat angles C4'-P-C4' energy: -24.807
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -47.551
Dist. restrs. and SS energy: 0.164 (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: 7
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -497.596911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.596911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.492519 (E_RNA)
where:
Base-Base interactions energy: -364.154
where: short stacking energy: -142.818
Base-Backbone interact. energy: -0.001
local terms energy: -136.416298
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -44.905
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -500.566506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.566506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.941923 (E_RNA)
where:
Base-Base interactions energy: -353.782
where: short stacking energy: -137.347
Base-Backbone interact. energy: -0.037
local terms energy: -147.122958
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -45.148
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: 394
Temperature: 1.350000
Total energy: -459.510726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.510726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.891756 (E_RNA)
where:
Base-Base interactions energy: -346.497
where: short stacking energy: -133.762
Base-Backbone interact. energy: -0.052
local terms energy: -114.423042
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -19.436
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -39.574
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -560.509563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.509563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.929495 (E_RNA)
where:
Base-Base interactions energy: -395.596
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.029
local terms energy: -165.304694
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -27.218
tors. eta vs tors. theta energy: -50.441
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: 2, replica: 5
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -554.103952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.103952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.452662 (E_RNA)
where:
Base-Base interactions energy: -395.407
where: short stacking energy: -156.733
Base-Backbone interact. energy: -0.002
local terms energy: -159.453971
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -542.309439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.309439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.815175 (E_RNA)
where:
Base-Base interactions energy: -374.560
where: short stacking energy: -150.903
Base-Backbone interact. energy: -0.001
local terms energy: -168.253805
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -32.008
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -47.925
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -524.931148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.931148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.155256 (E_RNA)
where:
Base-Base interactions energy: -379.612
where: short stacking energy: -145.214
Base-Backbone interact. energy: -0.028
local terms energy: -145.516012
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -44.049
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -525.816636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.816636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.434006 (E_RNA)
where:
Base-Base interactions energy: -378.375
where: short stacking energy: -145.643
Base-Backbone interact. energy: -0.051
local terms energy: -148.007767
where:
bonds (distance) C4'-P energy: -25.836
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -45.569
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -536.432403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.432403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.860542 (E_RNA)
where:
Base-Base interactions energy: -378.513
where: short stacking energy: -145.859
Base-Backbone interact. energy: -0.191
local terms energy: -158.156763
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -47.667
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: 7, replica: 6
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -509.992386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.992386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.417552 (E_RNA)
where:
Base-Base interactions energy: -364.174
where: short stacking energy: -140.517
Base-Backbone interact. energy: -0.001
local terms energy: -146.242357
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -517.782541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.782541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.756331 (E_RNA)
where:
Base-Base interactions energy: -378.644
where: short stacking energy: -140.556
Base-Backbone interact. energy: -0.016
local terms energy: -140.096635
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -21.153
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -46.928
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: 9, replica: 7
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -481.286681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.286681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.630073 (E_RNA)
where:
Base-Base interactions energy: -357.188
where: short stacking energy: -122.404
Base-Backbone interact. energy: -0.056
local terms energy: -124.411794
where:
bonds (distance) C4'-P energy: -15.972
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -44.538
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -491.270936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.270936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.699253 (E_RNA)
where:
Base-Base interactions energy: -363.432
where: short stacking energy: -136.168
Base-Backbone interact. energy: 0.100
local terms energy: -128.367917
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -26.207
flat angles P-C4'-P energy: -14.887
tors. eta vs tors. theta energy: -43.616
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -560.957481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.364592 (E_RNA)
where:
Base-Base interactions energy: -405.122
where: short stacking energy: -162.161
Base-Backbone interact. energy: -0.454
local terms energy: -155.788807
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -22.415
flat angles C4'-P-C4' energy: -33.220
flat angles P-C4'-P energy: -26.986
tors. eta vs tors. theta energy: -48.106
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: 5
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -554.103405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.103405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.523654 (E_RNA)
where:
Base-Base interactions energy: -388.899
where: short stacking energy: -160.002
Base-Backbone interact. energy: -0.047
local terms energy: -165.577673
where:
bonds (distance) C4'-P energy: -32.200
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -50.487
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: 1
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -539.775794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.775794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.253691 (E_RNA)
where:
Base-Base interactions energy: -392.767
where: short stacking energy: -147.875
Base-Backbone interact. energy: -0.012
local terms energy: -147.474716
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -24.313
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -45.500
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: 10
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -534.602724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.602724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.737237 (E_RNA)
where:
Base-Base interactions energy: -384.648
where: short stacking energy: -152.491
Base-Backbone interact. energy: -0.007
local terms energy: -150.082403
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -48.605
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: 9
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -525.490534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.490534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.694021 (E_RNA)
where:
Base-Base interactions energy: -373.190
where: short stacking energy: -138.065
Base-Backbone interact. energy: -0.052
local terms energy: -152.451074
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -44.968
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -527.023926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.023926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.252945 (E_RNA)
where:
Base-Base interactions energy: -376.582
where: short stacking energy: -146.364
Base-Backbone interact. energy: -0.200
local terms energy: -150.470778
where:
bonds (distance) C4'-P energy: -21.394
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -48.326
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -517.873807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.873807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.862020 (E_RNA)
where:
Base-Base interactions energy: -380.256
where: short stacking energy: -149.220
Base-Backbone interact. energy: 1.243
local terms energy: -139.848360
where:
bonds (distance) C4'-P energy: -22.465
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -24.765
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -47.900
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: 8, replica: 6
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -516.131319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.443743 (E_RNA)
where:
Base-Base interactions energy: -367.685
where: short stacking energy: -133.557
Base-Backbone interact. energy: -0.616
local terms energy: -148.142156
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -19.973
flat angles C4'-P-C4' energy: -34.662
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -42.429
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: 4
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -483.493703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.493703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.793538 (E_RNA)
where:
Base-Base interactions energy: -345.508
where: short stacking energy: -130.796
Base-Backbone interact. energy: -0.069
local terms energy: -143.902299
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.686 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -467.225049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.499107 (E_RNA)
where:
Base-Base interactions energy: -345.926
where: short stacking energy: -134.467
Base-Backbone interact. energy: -0.431
local terms energy: -122.142743
where:
bonds (distance) C4'-P energy: -10.875
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -21.353
tors. eta vs tors. theta energy: -41.290
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: 1, replica: 2
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -556.589082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.589082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.809534 (E_RNA)
where:
Base-Base interactions energy: -392.336
where: short stacking energy: -159.882
Base-Backbone interact. energy: -0.001
local terms energy: -164.472899
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -31.781
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -552.752399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.752399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.605670 (E_RNA)
where:
Base-Base interactions energy: -397.355
where: short stacking energy: -153.427
Base-Backbone interact. energy: -0.009
local terms energy: -156.241275
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -47.292
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: 3, replica: 1
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -540.652514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.652514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.796908 (E_RNA)
where:
Base-Base interactions energy: -387.607
where: short stacking energy: -149.816
Base-Backbone interact. energy: -0.587
local terms energy: -152.603623
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -531.584121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.584121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.113138 (E_RNA)
where:
Base-Base interactions energy: -390.569
where: short stacking energy: -151.229
Base-Backbone interact. energy: -0.006
local terms energy: -141.577048
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -47.750
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -534.860724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.860724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.965775 (E_RNA)
where:
Base-Base interactions energy: -385.801
where: short stacking energy: -148.578
Base-Backbone interact. energy: -0.006
local terms energy: -149.158181
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -520.734821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.734821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.510163 (E_RNA)
where:
Base-Base interactions energy: -375.748
where: short stacking energy: -145.439
Base-Backbone interact. energy: -0.113
local terms energy: -145.648482
where:
bonds (distance) C4'-P energy: -19.449
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -46.821
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: 8
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -507.005440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.005440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.484499 (E_RNA)
where:
Base-Base interactions energy: -372.966
where: short stacking energy: -138.019
Base-Backbone interact. energy: -0.090
local terms energy: -136.716717
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -22.044
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -42.584
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -516.224518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.459435 (E_RNA)
where:
Base-Base interactions energy: -367.464
where: short stacking energy: -139.820
Base-Backbone interact. energy: 0.685
local terms energy: -149.680278
where:
bonds (distance) C4'-P energy: -29.562
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -24.429
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -45.860
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: 9, replica: 6
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -481.527690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.527690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.328423 (E_RNA)
where:
Base-Base interactions energy: -355.914
where: short stacking energy: -141.123
Base-Backbone interact. energy: 2.034
local terms energy: -128.448126
where:
bonds (distance) C4'-P energy: -12.184
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -41.886
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -499.054023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.054023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.320727 (E_RNA)
where:
Base-Base interactions energy: -364.270
where: short stacking energy: -145.001
Base-Backbone interact. energy: -0.809
local terms energy: -135.242314
where:
bonds (distance) C4'-P energy: -19.506
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -45.184
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -551.986253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.986253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.184852 (E_RNA)
where:
Base-Base interactions energy: -395.598
where: short stacking energy: -155.044
Base-Backbone interact. energy: -0.001
local terms energy: -157.269231
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -549.925531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.925531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.449727 (E_RNA)
where:
Base-Base interactions energy: -388.203
where: short stacking energy: -151.828
Base-Backbone interact. energy: -0.002
local terms energy: -162.245099
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -30.924
flat angles C4'-P-C4' energy: -25.659
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -50.161
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: 9
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -551.519298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.519298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.638307 (E_RNA)
where:
Base-Base interactions energy: -389.783
where: short stacking energy: -153.944
Base-Backbone interact. energy: -0.002
local terms energy: -163.723801
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -48.369
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -547.114565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.114565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.533778 (E_RNA)
where:
Base-Base interactions energy: -387.683
where: short stacking energy: -148.822
Base-Backbone interact. energy: -0.071
local terms energy: -159.780381
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -47.261
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -519.272177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.272177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.220084 (E_RNA)
where:
Base-Base interactions energy: -372.973
where: short stacking energy: -144.433
Base-Backbone interact. energy: -0.000
local terms energy: -147.246221
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -41.867
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: 6, replica: 3
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -518.608605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.608605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.978508 (E_RNA)
where:
Base-Base interactions energy: -385.125
where: short stacking energy: -147.975
Base-Backbone interact. energy: -0.040
local terms energy: -133.814350
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -10.377
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -512.015785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.015785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.657092 (E_RNA)
where:
Base-Base interactions energy: -377.271
where: short stacking energy: -143.495
Base-Backbone interact. energy: -0.007
local terms energy: -135.379832
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -23.765
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -505.538332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.538332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.946404 (E_RNA)
where:
Base-Base interactions energy: -372.951
where: short stacking energy: -142.806
Base-Backbone interact. energy: -0.002
local terms energy: -132.993757
where:
bonds (distance) C4'-P energy: -20.190
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -44.310
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: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -513.062631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.062631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.370331 (E_RNA)
where:
Base-Base interactions energy: -384.046
where: short stacking energy: -149.353
Base-Backbone interact. energy: -0.001
local terms energy: -130.761673
where:
bonds (distance) C4'-P energy: -12.133
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -44.573
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -482.144594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.144594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.040032 (E_RNA)
where:
Base-Base interactions energy: -351.302
where: short stacking energy: -129.286
Base-Backbone interact. energy: -0.020
local terms energy: -131.717868
where:
bonds (distance) C4'-P energy: -14.578
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -43.773
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -556.180153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.180153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.433753 (E_RNA)
where:
Base-Base interactions energy: -388.136
where: short stacking energy: -149.139
Base-Backbone interact. energy: -0.000
local terms energy: -168.297165
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -48.362
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: 2
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -556.607302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.607302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.093673 (E_RNA)
where:
Base-Base interactions energy: -396.045
where: short stacking energy: -153.520
Base-Backbone interact. energy: -0.000
local terms energy: -161.167572
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -49.264
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -532.420751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.420751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.800831 (E_RNA)
where:
Base-Base interactions energy: -381.784
where: short stacking energy: -142.214
Base-Backbone interact. energy: -0.577
local terms energy: -154.464425
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.024 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -531.264368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.264368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.618006 (E_RNA)
where:
Base-Base interactions energy: -375.994
where: short stacking energy: -145.152
Base-Backbone interact. energy: -0.247
local terms energy: -155.376960
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -46.029
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: 5, replica: 1
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -526.380831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.380831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.645912 (E_RNA)
where:
Base-Base interactions energy: -375.077
where: short stacking energy: -143.521
Base-Backbone interact. energy: -0.217
local terms energy: -151.352089
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -23.794
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -521.983028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.983028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.311860 (E_RNA)
where:
Base-Base interactions energy: -373.621
where: short stacking energy: -143.121
Base-Backbone interact. energy: -0.007
local terms energy: -148.683588
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -23.707
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: -49.548
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -523.743520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.743520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.406467 (E_RNA)
where:
Base-Base interactions energy: -375.046
where: short stacking energy: -145.436
Base-Backbone interact. energy: -0.001
local terms energy: -149.359675
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -46.716
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: 8, replica: 8
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -525.570017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.570017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.663820 (E_RNA)
where:
Base-Base interactions energy: -381.671
where: short stacking energy: -150.408
Base-Backbone interact. energy: -0.002
local terms energy: -143.991443
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -18.724
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -48.446
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: 9, replica: 7
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -486.288054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.288054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.718106 (E_RNA)
where:
Base-Base interactions energy: -347.185
where: short stacking energy: -135.520
Base-Backbone interact. energy: -0.101
local terms energy: -139.432248
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -24.041
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -45.877
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -473.568777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.568777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.098353 (E_RNA)
where:
Base-Base interactions energy: -345.483
where: short stacking energy: -137.373
Base-Backbone interact. energy: -0.133
local terms energy: -128.482773
where:
bonds (distance) C4'-P energy: -21.337
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -15.679
tors. eta vs tors. theta energy: -40.931
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: 1, replica: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -557.603618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.603618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.699020 (E_RNA)
where:
Base-Base interactions energy: -397.788
where: short stacking energy: -153.838
Base-Backbone interact. energy: -0.278
local terms energy: -160.265376
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -551.130757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.179617 (E_RNA)
where:
Base-Base interactions energy: -395.700
where: short stacking energy: -151.737
Base-Backbone interact. energy: -0.001
local terms energy: -155.478650
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -49.234
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: 10
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -541.507794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.507794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.057885 (E_RNA)
where:
Base-Base interactions energy: -387.491
where: short stacking energy: -152.485
Base-Backbone interact. energy: -0.088
local terms energy: -154.478490
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -46.790
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: 400
Temperature: 1.050000
Total energy: -529.098729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.098729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.571641 (E_RNA)
where:
Base-Base interactions energy: -385.313
where: short stacking energy: -146.971
Base-Backbone interact. energy: 0.522
local terms energy: -146.672724
where:
bonds (distance) C4'-P energy: -24.444
bonds (distance) P-C4' energy: -26.319
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -50.387
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -530.121223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.121223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.403330 (E_RNA)
where:
Base-Base interactions energy: -379.506
where: short stacking energy: -145.836
Base-Backbone interact. energy: -0.131
local terms energy: -150.766990
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -25.839
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -49.021
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: 1
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -526.696891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.696891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.022265 (E_RNA)
where:
Base-Base interactions energy: -373.058
where: short stacking energy: -143.677
Base-Backbone interact. energy: -0.582
local terms energy: -153.382132
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -26.087
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -45.433
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: 8
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -511.854754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.854754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.234499 (E_RNA)
where:
Base-Base interactions energy: -376.954
where: short stacking energy: -148.628
Base-Backbone interact. energy: -0.006
local terms energy: -135.372680
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -23.578
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -45.836
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -505.846433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.846433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.428504 (E_RNA)
where:
Base-Base interactions energy: -362.926
where: short stacking energy: -143.444
Base-Backbone interact. energy: -0.053
local terms energy: -143.450082
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -45.544
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -494.495825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.495825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.800286 (E_RNA)
where:
Base-Base interactions energy: -358.954
where: short stacking energy: -133.937
Base-Backbone interact. energy: -0.007
local terms energy: -136.840009
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -22.359
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -454.226019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.226019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.797205 (E_RNA)
where:
Base-Base interactions energy: -322.492
where: short stacking energy: -121.859
Base-Backbone interact. energy: -0.255
local terms energy: -132.050551
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -35.976
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -557.768831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.768831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.034847 (E_RNA)
where:
Base-Base interactions energy: -391.164
where: short stacking energy: -157.755
Base-Backbone interact. energy: -0.002
local terms energy: -166.868985
where:
bonds (distance) C4'-P energy: -31.015
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -27.691
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -544.248068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.248068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.471993 (E_RNA)
where:
Base-Base interactions energy: -385.539
where: short stacking energy: -150.847
Base-Backbone interact. energy: -0.175
local terms energy: -158.757637
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -50.476
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -544.638978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.969350 (E_RNA)
where:
Base-Base interactions energy: -392.574
where: short stacking energy: -158.400
Base-Backbone interact. energy: -0.002
local terms energy: -152.405135
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -47.646
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -534.251768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.251768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.576388 (E_RNA)
where:
Base-Base interactions energy: -391.317
where: short stacking energy: -150.400
Base-Backbone interact. energy: -0.001
local terms energy: -146.456893
where:
bonds (distance) C4'-P energy: -15.761
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.199 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -530.795520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.795520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.165060 (E_RNA)
where:
Base-Base interactions energy: -376.467
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.218
local terms energy: -155.275619
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -24.374
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -539.718595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.718595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.960925 (E_RNA)
where:
Base-Base interactions energy: -387.690
where: short stacking energy: -152.504
Base-Backbone interact. energy: -0.002
local terms energy: -152.268920
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -30.659
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -47.630
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: 8
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -519.162602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.162602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.678161 (E_RNA)
where:
Base-Base interactions energy: -376.737
where: short stacking energy: -145.220
Base-Backbone interact. energy: 1.634
local terms energy: -144.574891
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -46.680
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: 3
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -508.867723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.867723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.038214 (E_RNA)
where:
Base-Base interactions energy: -369.085
where: short stacking energy: -143.083
Base-Backbone interact. energy: -0.025
local terms energy: -139.928207
where:
bonds (distance) C4'-P energy: -22.095
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -26.827
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -43.465
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -493.427503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.427503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.561095 (E_RNA)
where:
Base-Base interactions energy: -359.867
where: short stacking energy: -138.422
Base-Backbone interact. energy: -1.412
local terms energy: -132.281261
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -25.408
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -41.919
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -485.896936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.896936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.373617 (E_RNA)
where:
Base-Base interactions energy: -345.696
where: short stacking energy: -135.121
Base-Backbone interact. energy: -0.015
local terms energy: -140.662215
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -40.147
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -550.414331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.414331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.048321 (E_RNA)
where:
Base-Base interactions energy: -383.810
where: short stacking energy: -150.670
Base-Backbone interact. energy: -0.006
local terms energy: -167.232895
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -27.630
tors. eta vs tors. theta energy: -49.978
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: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -545.026922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.026922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.328064 (E_RNA)
where:
Base-Base interactions energy: -388.218
where: short stacking energy: -154.189
Base-Backbone interact. energy: -0.634
local terms energy: -157.772404
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -540.727874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.727874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.296118 (E_RNA)
where:
Base-Base interactions energy: -379.275
where: short stacking energy: -148.540
Base-Backbone interact. energy: -0.403
local terms energy: -161.665466
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -49.811
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -529.993367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.993367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.081719 (E_RNA)
where:
Base-Base interactions energy: -378.140
where: short stacking energy: -144.402
Base-Backbone interact. energy: -0.003
local terms energy: -151.938671
where:
bonds (distance) C4'-P energy: -25.723
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -26.077
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -524.702327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.702327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.527476 (E_RNA)
where:
Base-Base interactions energy: -378.654
where: short stacking energy: -152.098
Base-Backbone interact. energy: -0.353
local terms energy: -146.520457
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -33.289
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -48.985
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -525.223796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.223796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.511026 (E_RNA)
where:
Base-Base interactions energy: -371.447
where: short stacking energy: -141.222
Base-Backbone interact. energy: -0.815
local terms energy: -153.248999
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -42.402
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: 7, replica: 3
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -511.379907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.379907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.795122 (E_RNA)
where:
Base-Base interactions energy: -364.282
where: short stacking energy: -136.078
Base-Backbone interact. energy: -0.004
local terms energy: -147.508958
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -31.080
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -44.828
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -504.816966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.816966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.400696 (E_RNA)
where:
Base-Base interactions energy: -358.911
where: short stacking energy: -138.440
Base-Backbone interact. energy: -0.018
local terms energy: -147.264306
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -43.258
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -501.176310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.176310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.438829 (E_RNA)
where:
Base-Base interactions energy: -358.581
where: short stacking energy: -140.974
Base-Backbone interact. energy: -0.023
local terms energy: -145.834951
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -32.758
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -492.440411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.440411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.997597 (E_RNA)
where:
Base-Base interactions energy: -355.568
where: short stacking energy: -135.586
Base-Backbone interact. energy: -0.099
local terms energy: -137.331061
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -42.305
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: 1, replica: 10
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -553.482799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.482799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.764750 (E_RNA)
where:
Base-Base interactions energy: -392.363
where: short stacking energy: -156.518
Base-Backbone interact. energy: -0.048
local terms energy: -161.353442
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -45.580
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -547.609983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.609983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.888261 (E_RNA)
where:
Base-Base interactions energy: -380.510
where: short stacking energy: -148.148
Base-Backbone interact. energy: -0.006
local terms energy: -167.372113
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -35.482
flat angles P-C4'-P energy: -27.091
tors. eta vs tors. theta energy: -48.873
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: 4
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -535.091977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.091977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.357834 (E_RNA)
where:
Base-Base interactions energy: -380.178
where: short stacking energy: -145.401
Base-Backbone interact. energy: 1.050
local terms energy: -156.230041
where:
bonds (distance) C4'-P energy: -31.201
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -44.214
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: 9
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -526.468562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.530232 (E_RNA)
where:
Base-Base interactions energy: -384.178
where: short stacking energy: -152.321
Base-Backbone interact. energy: -0.004
local terms energy: -143.474789
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -520.289150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.289150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.957885 (E_RNA)
where:
Base-Base interactions energy: -375.758
where: short stacking energy: -144.560
Base-Backbone interact. energy: -0.005
local terms energy: -145.860265
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -46.510
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -517.504144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.504144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.909631 (E_RNA)
where:
Base-Base interactions energy: -368.779
where: short stacking energy: -144.117
Base-Backbone interact. energy: -0.031
local terms energy: -149.099642
where:
bonds (distance) C4'-P energy: -23.082
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -515.532218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.532218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.820723 (E_RNA)
where:
Base-Base interactions energy: -377.390
where: short stacking energy: -149.578
Base-Backbone interact. energy: -0.045
local terms energy: -138.386118
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -45.977
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: 8
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -514.862458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.862458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.025403 (E_RNA)
where:
Base-Base interactions energy: -375.685
where: short stacking energy: -137.973
Base-Backbone interact. energy: -0.002
local terms energy: -141.229270
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -18.110
tors. eta vs tors. theta energy: -45.796
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -488.138336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.780610 (E_RNA)
where:
Base-Base interactions energy: -361.670
where: short stacking energy: -142.721
Base-Backbone interact. energy: -0.008
local terms energy: -128.101954
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -23.098
flat angles P-C4'-P energy: -17.989
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -493.263171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.263171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.526661 (E_RNA)
where:
Base-Base interactions energy: -353.625
where: short stacking energy: -138.654
Base-Backbone interact. energy: -0.006
local terms energy: -140.061970
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -22.794
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -565.136562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.136562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.531425 (E_RNA)
where:
Base-Base interactions energy: -402.799
where: short stacking energy: -159.989
Base-Backbone interact. energy: -0.011
local terms energy: -162.721742
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -26.890
tors. eta vs tors. theta energy: -47.502
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: 2, replica: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -559.945519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.945519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.548632 (E_RNA)
where:
Base-Base interactions energy: -395.719
where: short stacking energy: -152.192
Base-Backbone interact. energy: -0.158
local terms energy: -164.671560
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -31.237
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -51.243
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: 3, replica: 9
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -548.982574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.982574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.064660 (E_RNA)
where:
Base-Base interactions energy: -389.298
where: short stacking energy: -151.399
Base-Backbone interact. energy: -0.092
local terms energy: -160.132535
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -47.286
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -545.035428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.035428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.192913 (E_RNA)
where:
Base-Base interactions energy: -389.574
where: short stacking energy: -147.740
Base-Backbone interact. energy: -0.286
local terms energy: -155.332829
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -24.235
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -49.314
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: 3
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -525.436601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.493189 (E_RNA)
where:
Base-Base interactions energy: -380.651
where: short stacking energy: -146.211
Base-Backbone interact. energy: -0.010
local terms energy: -144.832405
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -21.798
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -43.583
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -528.135257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.135257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.876726 (E_RNA)
where:
Base-Base interactions energy: -392.730
where: short stacking energy: -151.158
Base-Backbone interact. energy: -0.005
local terms energy: -136.665740
where:
bonds (distance) C4'-P energy: -19.482
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -45.886
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -503.267229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.267229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.934106 (E_RNA)
where:
Base-Base interactions energy: -365.988
where: short stacking energy: -140.103
Base-Backbone interact. energy: -0.049
local terms energy: -137.896784
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -21.737
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -42.646
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -510.465285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.465285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.295716 (E_RNA)
where:
Base-Base interactions energy: -357.203
where: short stacking energy: -140.348
Base-Backbone interact. energy: -0.004
local terms energy: -154.088802
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -47.601
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -522.504721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.504721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.172051 (E_RNA)
where:
Base-Base interactions energy: -365.811
where: short stacking energy: -140.102
Base-Backbone interact. energy: -0.002
local terms energy: -157.359125
where:
bonds (distance) C4'-P energy: -30.269
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -45.789
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -491.354533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.354533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.749787 (E_RNA)
where:
Base-Base interactions energy: -357.609
where: short stacking energy: -131.493
Base-Backbone interact. energy: -0.015
local terms energy: -134.194877
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -17.582
tors. eta vs tors. theta energy: -41.743
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -551.302615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.302615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.552478 (E_RNA)
where:
Base-Base interactions energy: -397.524
where: short stacking energy: -157.615
Base-Backbone interact. energy: -0.012
local terms energy: -154.505485
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -44.992
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -546.799528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.799528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.850693 (E_RNA)
where:
Base-Base interactions energy: -385.207
where: short stacking energy: -149.120
Base-Backbone interact. energy: 0.182
local terms energy: -161.825270
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -46.845
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: 405
Temperature: 1.000000
Total energy: -539.174727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.256618 (E_RNA)
where:
Base-Base interactions energy: -390.158
where: short stacking energy: -149.351
Base-Backbone interact. energy: 0.476
local terms energy: -149.574382
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -44.539
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: 4, replica: 3
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -539.376647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.376647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.549351 (E_RNA)
where:
Base-Base interactions energy: -393.235
where: short stacking energy: -146.153
Base-Backbone interact. energy: -0.000
local terms energy: -146.313961
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -23.854
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -48.916
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: 405
Temperature: 1.100000
Total energy: -531.967079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.967079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.230217 (E_RNA)
where:
Base-Base interactions energy: -381.997
where: short stacking energy: -140.108
Base-Backbone interact. energy: -0.057
local terms energy: -150.175726
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -45.815
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: 6, replica: 1
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -525.183710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.183710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.686443 (E_RNA)
where:
Base-Base interactions energy: -384.487
where: short stacking energy: -152.020
Base-Backbone interact. energy: -0.062
local terms energy: -141.138215
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -26.898
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -511.623845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.623845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.999797 (E_RNA)
where:
Base-Base interactions energy: -363.626
where: short stacking energy: -138.976
Base-Backbone interact. energy: -0.010
local terms energy: -148.364353
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -45.217
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: 7
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -507.080853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.080853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.256521 (E_RNA)
where:
Base-Base interactions energy: -369.124
where: short stacking energy: -137.449
Base-Backbone interact. energy: -0.035
local terms energy: -138.097793
where:
bonds (distance) C4'-P energy: -23.025
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -42.733
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -497.027101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.027101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.421449 (E_RNA)
where:
Base-Base interactions energy: -348.649
where: short stacking energy: -137.952
Base-Backbone interact. energy: -0.049
local terms energy: -148.722896
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -44.535
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -491.368336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.368336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.080058 (E_RNA)
where:
Base-Base interactions energy: -359.413
where: short stacking energy: -131.778
Base-Backbone interact. energy: -0.032
local terms energy: -132.634955
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -24.223
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -42.426
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: 1, replica: 10
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -558.145996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.145996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.539566 (E_RNA)
where:
Base-Base interactions energy: -394.686
where: short stacking energy: -148.888
Base-Backbone interact. energy: -0.232
local terms energy: -163.621008
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -47.490
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: 2
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -547.670611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.670611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.694031 (E_RNA)
where:
Base-Base interactions energy: -393.859
where: short stacking energy: -152.998
Base-Backbone interact. energy: -0.096
local terms energy: -153.739233
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -45.266
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -541.318954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.318954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.546341 (E_RNA)
where:
Base-Base interactions energy: -393.382
where: short stacking energy: -153.825
Base-Backbone interact. energy: -0.015
local terms energy: -148.149972
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -31.470
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -48.855
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -531.206825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.206825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.349268 (E_RNA)
where:
Base-Base interactions energy: -374.683
where: short stacking energy: -146.370
Base-Backbone interact. energy: -0.005
local terms energy: -156.661615
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -33.843
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -524.041689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.041689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.418724 (E_RNA)
where:
Base-Base interactions energy: -381.290
where: short stacking energy: -150.575
Base-Backbone interact. energy: -0.001
local terms energy: -143.127603
where:
bonds (distance) C4'-P energy: -20.870
bonds (distance) P-C4' energy: -21.058
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -46.743
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: 4
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -518.627626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.627626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.066670 (E_RNA)
where:
Base-Base interactions energy: -378.430
where: short stacking energy: -146.355
Base-Backbone interact. energy: -0.006
local terms energy: -142.508544
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -41.784
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -504.462691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.462691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.908322 (E_RNA)
where:
Base-Base interactions energy: -363.582
where: short stacking energy: -138.167
Base-Backbone interact. energy: -0.012
local terms energy: -141.314630
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -24.248
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -43.359
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -503.674670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.674670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.968160 (E_RNA)
where:
Base-Base interactions energy: -352.461
where: short stacking energy: -134.226
Base-Backbone interact. energy: -0.026
local terms energy: -151.481222
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -43.826
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: 9, replica: 6
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -499.048184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.048184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.260167 (E_RNA)
where:
Base-Base interactions energy: -372.376
where: short stacking energy: -140.810
Base-Backbone interact. energy: -0.062
local terms energy: -126.822793
where:
bonds (distance) C4'-P energy: -16.237
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -44.222
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: 8
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -487.265559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.265559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.697752 (E_RNA)
where:
Base-Base interactions energy: -355.874
where: short stacking energy: -137.474
Base-Backbone interact. energy: -0.005
local terms energy: -131.818439
where:
bonds (distance) C4'-P energy: -18.851
bonds (distance) P-C4' energy: -24.027
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -42.226
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: 1, replica: 10
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -557.317508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.317508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.513138 (E_RNA)
where:
Base-Base interactions energy: -398.415
where: short stacking energy: -157.120
Base-Backbone interact. energy: -0.280
local terms energy: -158.817843
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -51.537
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: 2
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -540.416583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.416583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.808765 (E_RNA)
where:
Base-Base interactions energy: -388.695
where: short stacking energy: -151.562
Base-Backbone interact. energy: -0.113
local terms energy: -152.000750
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -26.861
tors. eta vs tors. theta energy: -45.034
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: 407
Temperature: 1.000000
Total energy: -537.794648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.469779 (E_RNA)
where:
Base-Base interactions energy: -384.676
where: short stacking energy: -145.007
Base-Backbone interact. energy: -0.001
local terms energy: -153.792770
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -45.408
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: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -528.527300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.527300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.596096 (E_RNA)
where:
Base-Base interactions energy: -378.461
where: short stacking energy: -137.574
Base-Backbone interact. energy: -0.028
local terms energy: -153.023599
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -528.986922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.986922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.285643 (E_RNA)
where:
Base-Base interactions energy: -383.982
where: short stacking energy: -148.944
Base-Backbone interact. energy: -0.002
local terms energy: -145.806374
where:
bonds (distance) C4'-P energy: -30.581
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -25.889
flat angles P-C4'-P energy: -24.758
tors. eta vs tors. theta energy: -45.447
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -512.918156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.918156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.660780 (E_RNA)
where:
Base-Base interactions energy: -374.490
where: short stacking energy: -148.452
Base-Backbone interact. energy: -0.118
local terms energy: -140.974426
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -47.233
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -503.959161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.959161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.159301 (E_RNA)
where:
Base-Base interactions energy: -365.814
where: short stacking energy: -137.213
Base-Backbone interact. energy: -0.360
local terms energy: -137.984543
where:
bonds (distance) C4'-P energy: -23.317
bonds (distance) P-C4' energy: -20.925
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -41.193
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -506.799046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.799046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.041788 (E_RNA)
where:
Base-Base interactions energy: -372.072
where: short stacking energy: -144.349
Base-Backbone interact. energy: -0.003
local terms energy: -134.967242
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -25.317
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -43.230
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -503.652197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.652197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.079524 (E_RNA)
where:
Base-Base interactions energy: -361.208
where: short stacking energy: -135.289
Base-Backbone interact. energy: -0.531
local terms energy: -142.340835
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -24.171
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -46.432
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -487.303619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.303619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.739560 (E_RNA)
where:
Base-Base interactions energy: -356.518
where: short stacking energy: -136.659
Base-Backbone interact. energy: -0.424
local terms energy: -130.797623
where:
bonds (distance) C4'-P energy: -20.239
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -13.982
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -553.928484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.928484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.095321 (E_RNA)
where:
Base-Base interactions energy: -396.109
where: short stacking energy: -150.804
Base-Backbone interact. energy: -0.002
local terms energy: -158.988059
where:
bonds (distance) C4'-P energy: -26.208
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -48.670
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -545.681564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.681564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.401344 (E_RNA)
where:
Base-Base interactions energy: -393.438
where: short stacking energy: -151.287
Base-Backbone interact. energy: -0.021
local terms energy: -152.941875
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -46.417
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: 9
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -544.246852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.497019 (E_RNA)
where:
Base-Base interactions energy: -389.054
where: short stacking energy: -149.356
Base-Backbone interact. energy: -0.560
local terms energy: -154.882845
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -45.605
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -526.387552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.387552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.900434 (E_RNA)
where:
Base-Base interactions energy: -382.902
where: short stacking energy: -149.035
Base-Backbone interact. energy: -0.007
local terms energy: -143.990629
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -46.340
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: 5, replica: 1
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -536.496326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.496326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.694637 (E_RNA)
where:
Base-Base interactions energy: -390.389
where: short stacking energy: -154.735
Base-Backbone interact. energy: -0.001
local terms energy: -146.303903
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -519.289743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.289743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.584818 (E_RNA)
where:
Base-Base interactions energy: -371.770
where: short stacking energy: -146.517
Base-Backbone interact. energy: 2.670
local terms energy: -151.049266
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -512.583716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.583716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.034600 (E_RNA)
where:
Base-Base interactions energy: -364.890
where: short stacking energy: -131.210
Base-Backbone interact. energy: -0.019
local terms energy: -149.395845
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -508.576289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.576289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.970130 (E_RNA)
where:
Base-Base interactions energy: -364.904
where: short stacking energy: -138.032
Base-Backbone interact. energy: -0.001
local terms energy: -144.065554
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -47.909
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: 8
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -503.384519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.384519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.579315 (E_RNA)
where:
Base-Base interactions energy: -362.771
where: short stacking energy: -136.737
Base-Backbone interact. energy: 0.416
local terms energy: -141.224336
where:
bonds (distance) C4'-P energy: -22.841
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -47.199
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: 408
Temperature: 1.350000
Total energy: -490.530073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.530073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.633514 (E_RNA)
where:
Base-Base interactions energy: -353.076
where: short stacking energy: -132.814
Base-Backbone interact. energy: -0.294
local terms energy: -137.263949
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -43.798
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -553.178313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.316427 (E_RNA)
where:
Base-Base interactions energy: -399.193
where: short stacking energy: -154.955
Base-Backbone interact. energy: -0.161
local terms energy: -153.962478
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -48.330
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: 9
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -561.940477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.940477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.626237 (E_RNA)
where:
Base-Base interactions energy: -402.457
where: short stacking energy: -157.010
Base-Backbone interact. energy: -0.004
local terms energy: -160.164750
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -23.048
tors. eta vs tors. theta energy: -50.449
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: 10
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -538.597278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.597278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.776833 (E_RNA)
where:
Base-Base interactions energy: -389.062
where: short stacking energy: -150.542
Base-Backbone interact. energy: -0.007
local terms energy: -149.837707
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -47.501
Dist. restrs. and SS energy: 0.180 (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: 1
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -534.127619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.127619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.583854 (E_RNA)
where:
Base-Base interactions energy: -380.960
where: short stacking energy: -140.529
Base-Backbone interact. energy: -0.001
local terms energy: -153.622881
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -45.051
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: 3
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -529.443638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.443638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.508492 (E_RNA)
where:
Base-Base interactions energy: -384.834
where: short stacking energy: -153.734
Base-Backbone interact. energy: -0.074
local terms energy: -144.600381
where:
bonds (distance) C4'-P energy: -19.805
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -44.894
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: 6, replica: 7
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -516.792557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.792557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.032564 (E_RNA)
where:
Base-Base interactions energy: -373.709
where: short stacking energy: -148.527
Base-Backbone interact. energy: -0.003
local terms energy: -144.320756
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -502.181426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.551543 (E_RNA)
where:
Base-Base interactions energy: -368.617
where: short stacking energy: -143.429
Base-Backbone interact. energy: -0.030
local terms energy: -137.879462
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -25.237
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -40.831
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.975 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -496.790218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.357701 (E_RNA)
where:
Base-Base interactions energy: -359.808
where: short stacking energy: -141.148
Base-Backbone interact. energy: -0.027
local terms energy: -138.642196
where:
bonds (distance) C4'-P energy: -20.389
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -24.923
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -42.103
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -499.825361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.825361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.131760 (E_RNA)
where:
Base-Base interactions energy: -363.804
where: short stacking energy: -140.711
Base-Backbone interact. energy: -0.001
local terms energy: -136.558214
where:
bonds (distance) C4'-P energy: -19.547
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -43.748
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -479.972538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.972538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.758951 (E_RNA)
where:
Base-Base interactions energy: -352.547
where: short stacking energy: -130.015
Base-Backbone interact. energy: -0.247
local terms energy: -128.247846
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -15.961
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -17.460
tors. eta vs tors. theta energy: -42.975
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -557.980019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.980019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.789492 (E_RNA)
where:
Base-Base interactions energy: -396.289
where: short stacking energy: -154.443
Base-Backbone interact. energy: -0.002
local terms energy: -162.498091
where:
bonds (distance) C4'-P energy: -30.370
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -46.778
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: 2, replica: 2
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -540.586143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.586143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.794682 (E_RNA)
where:
Base-Base interactions energy: -382.436
where: short stacking energy: -151.549
Base-Backbone interact. energy: -0.007
local terms energy: -158.352039
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -25.865
flat angles C4'-P-C4' energy: -35.394
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -47.017
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -551.188381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.188381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.457392 (E_RNA)
where:
Base-Base interactions energy: -395.364
where: short stacking energy: -156.177
Base-Backbone interact. energy: -0.012
local terms energy: -156.081057
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -48.505
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -546.248063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.248063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.729175 (E_RNA)
where:
Base-Base interactions energy: -390.127
where: short stacking energy: -150.738
Base-Backbone interact. energy: -0.003
local terms energy: -156.599250
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -47.167
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: 7
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -533.300857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.300857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.507351 (E_RNA)
where:
Base-Base interactions energy: -379.314
where: short stacking energy: -145.600
Base-Backbone interact. energy: -0.011
local terms energy: -154.183017
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -50.251
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: 6, replica: 3
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -515.422751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.422751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.199691 (E_RNA)
where:
Base-Base interactions energy: -373.248
where: short stacking energy: -142.387
Base-Backbone interact. energy: -0.003
local terms energy: -143.948163
where:
bonds (distance) C4'-P energy: -22.035
bonds (distance) P-C4' energy: -26.120
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -47.007
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: 7, replica: 5
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -501.022816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.022816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.294938 (E_RNA)
where:
Base-Base interactions energy: -353.008
where: short stacking energy: -133.939
Base-Backbone interact. energy: 1.021
local terms energy: -149.308328
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -46.482
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: 4
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -502.429815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.429815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.893670 (E_RNA)
where:
Base-Base interactions energy: -364.229
where: short stacking energy: -137.123
Base-Backbone interact. energy: -0.005
local terms energy: -139.323566
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -497.376135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.376135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.690078 (E_RNA)
where:
Base-Base interactions energy: -363.198
where: short stacking energy: -138.275
Base-Backbone interact. energy: -0.007
local terms energy: -135.749439
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -44.994
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -497.773792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.773792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.392716 (E_RNA)
where:
Base-Base interactions energy: -351.877
where: short stacking energy: -134.945
Base-Backbone interact. energy: -0.009
local terms energy: -146.506401
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -19.880
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -45.831
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: 411
Temperature: 0.900000
Total energy: -557.334541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.334541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.584757 (E_RNA)
where:
Base-Base interactions energy: -399.905
where: short stacking energy: -152.563
Base-Backbone interact. energy: -0.006
local terms energy: -157.673500
where:
bonds (distance) C4'-P energy: -31.517
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -47.471
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: 10
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -553.868083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.868083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.645325 (E_RNA)
where:
Base-Base interactions energy: -393.711
where: short stacking energy: -157.255
Base-Backbone interact. energy: -0.043
local terms energy: -161.217931
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -49.377
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -531.205578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.205578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.316307 (E_RNA)
where:
Base-Base interactions energy: -380.987
where: short stacking energy: -146.825
Base-Backbone interact. energy: -0.011
local terms energy: -150.318184
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -23.105
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -47.399
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: 7
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -532.520624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.520624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.008581 (E_RNA)
where:
Base-Base interactions energy: -383.023
where: short stacking energy: -144.112
Base-Backbone interact. energy: -0.001
local terms energy: -149.984290
where:
bonds (distance) C4'-P energy: -22.992
bonds (distance) P-C4' energy: -24.406
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -47.764
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: 5, replica: 1
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -514.658693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.658693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.435900 (E_RNA)
where:
Base-Base interactions energy: -371.454
where: short stacking energy: -144.924
Base-Backbone interact. energy: -0.280
local terms energy: -143.701716
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -27.395
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -523.502359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.502359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.302443 (E_RNA)
where:
Base-Base interactions energy: -378.735
where: short stacking energy: -144.960
Base-Backbone interact. energy: -0.037
local terms energy: -145.626331
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -46.648
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -490.651075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.651075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.021567 (E_RNA)
where:
Base-Base interactions energy: -356.891
where: short stacking energy: -139.520
Base-Backbone interact. energy: 0.278
local terms energy: -134.408047
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -40.612
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: 4
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -496.429495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.429495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.016037 (E_RNA)
where:
Base-Base interactions energy: -366.239
where: short stacking energy: -147.683
Base-Backbone interact. energy: -0.049
local terms energy: -130.727528
where:
bonds (distance) C4'-P energy: -22.397
bonds (distance) P-C4' energy: -15.151
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -47.572
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: 8
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -506.401059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.401059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.015877 (E_RNA)
where:
Base-Base interactions energy: -374.858
where: short stacking energy: -140.437
Base-Backbone interact. energy: -0.793
local terms energy: -131.365103
where:
bonds (distance) C4'-P energy: -21.240
bonds (distance) P-C4' energy: -16.983
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -43.491
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: 6
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -493.417197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.417197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.516906 (E_RNA)
where:
Base-Base interactions energy: -348.224
where: short stacking energy: -138.023
Base-Backbone interact. energy: -0.103
local terms energy: -146.189868
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -22.212
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -562.047552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.047552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.366636 (E_RNA)
where:
Base-Base interactions energy: -399.902
where: short stacking energy: -160.563
Base-Backbone interact. energy: -0.001
local terms energy: -162.464254
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -50.882
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -562.788333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.788333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.217840 (E_RNA)
where:
Base-Base interactions energy: -395.661
where: short stacking energy: -154.475
Base-Backbone interact. energy: -0.004
local terms energy: -167.553063
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -543.097956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.097956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.518684 (E_RNA)
where:
Base-Base interactions energy: -389.779
where: short stacking energy: -152.941
Base-Backbone interact. energy: 0.752
local terms energy: -154.491930
where:
bonds (distance) C4'-P energy: -29.515
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -46.935
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: 7
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -537.018459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.018459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.164388 (E_RNA)
where:
Base-Base interactions energy: -388.961
where: short stacking energy: -152.532
Base-Backbone interact. energy: -0.008
local terms energy: -148.194863
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -49.243
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: 1
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -529.972521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.972521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.318848 (E_RNA)
where:
Base-Base interactions energy: -382.059
where: short stacking energy: -147.558
Base-Backbone interact. energy: -0.029
local terms energy: -148.230625
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -18.599
tors. eta vs tors. theta energy: -44.181
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -520.427861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.427861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.543613 (E_RNA)
where:
Base-Base interactions energy: -369.748
where: short stacking energy: -147.285
Base-Backbone interact. energy: 0.778
local terms energy: -151.618007
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -30.133
flat angles C4'-P-C4' energy: -26.366
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -42.075
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -508.282210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.282210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.700426 (E_RNA)
where:
Base-Base interactions energy: -366.415
where: short stacking energy: -139.425
Base-Backbone interact. energy: -0.062
local terms energy: -142.336394
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -41.456
Dist. restrs. and SS energy: 0.418 (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: 3
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -498.419236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.564138 (E_RNA)
where:
Base-Base interactions energy: -366.003
where: short stacking energy: -140.434
Base-Backbone interact. energy: 0.517
local terms energy: -133.078024
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -23.414
flat angles C4'-P-C4' energy: -22.700
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -41.228
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: 9, replica: 8
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -497.200448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.200448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.612911 (E_RNA)
where:
Base-Base interactions energy: -368.855
where: short stacking energy: -138.427
Base-Backbone interact. energy: -0.101
local terms energy: -128.656648
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -41.654
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -487.675010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.675010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.522118 (E_RNA)
where:
Base-Base interactions energy: -359.137
where: short stacking energy: -137.877
Base-Backbone interact. energy: -0.555
local terms energy: -129.351120
where:
bonds (distance) C4'-P energy: -15.288
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -41.394
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -561.179054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.179054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.343903 (E_RNA)
where:
Base-Base interactions energy: -388.891
where: short stacking energy: -147.886
Base-Backbone interact. energy: -0.002
local terms energy: -172.451244
where:
bonds (distance) C4'-P energy: -33.545
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -27.668
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -552.325331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.325331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.256989 (E_RNA)
where:
Base-Base interactions energy: -396.018
where: short stacking energy: -152.742
Base-Backbone interact. energy: -0.005
local terms energy: -157.234625
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -48.763
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: 3, replica: 2
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -565.919634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.919634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.151744 (E_RNA)
where:
Base-Base interactions energy: -398.065
where: short stacking energy: -159.707
Base-Backbone interact. energy: -0.003
local terms energy: -168.648391
where:
bonds (distance) C4'-P energy: -29.995
bonds (distance) P-C4' energy: -31.071
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -537.655073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.655073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.665996 (E_RNA)
where:
Base-Base interactions energy: -394.508
where: short stacking energy: -151.659
Base-Backbone interact. energy: -0.004
local terms energy: -143.154429
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -45.185
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -532.976446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.976446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.159971 (E_RNA)
where:
Base-Base interactions energy: -380.321
where: short stacking energy: -148.101
Base-Backbone interact. energy: -0.013
local terms energy: -153.120715
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -46.018
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -510.324590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.324590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.894083 (E_RNA)
where:
Base-Base interactions energy: -374.088
where: short stacking energy: -145.831
Base-Backbone interact. energy: -0.168
local terms energy: -137.519285
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -45.041
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -505.340208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.340208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.978054 (E_RNA)
where:
Base-Base interactions energy: -359.507
where: short stacking energy: -137.133
Base-Backbone interact. energy: -0.184
local terms energy: -146.287275
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -23.501
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -45.617
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: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -507.635434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.635434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.650128 (E_RNA)
where:
Base-Base interactions energy: -370.295
where: short stacking energy: -129.708
Base-Backbone interact. energy: -0.308
local terms energy: -137.046951
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -24.374
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -16.531
tors. eta vs tors. theta energy: -45.856
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -480.343648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.343648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.344095 (E_RNA)
where:
Base-Base interactions energy: -332.524
where: short stacking energy: -127.030
Base-Backbone interact. energy: -0.001
local terms energy: -148.819391
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -42.999
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -486.033196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.033196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.818771 (E_RNA)
where:
Base-Base interactions energy: -353.534
where: short stacking energy: -132.139
Base-Backbone interact. energy: -0.259
local terms energy: -133.127175
where:
bonds (distance) C4'-P energy: -20.864
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -20.338
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -41.307
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -558.285471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.285471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.504956 (E_RNA)
where:
Base-Base interactions energy: -392.738
where: short stacking energy: -154.525
Base-Backbone interact. energy: -0.004
local terms energy: -165.763212
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -49.363
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -550.501006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.501006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.042880 (E_RNA)
where:
Base-Base interactions energy: -388.475
where: short stacking energy: -152.062
Base-Backbone interact. energy: -0.012
local terms energy: -162.556456
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -31.793
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -50.662
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: 3, replica: 2
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -547.259241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.259241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.636797 (E_RNA)
where:
Base-Base interactions energy: -390.433
where: short stacking energy: -153.125
Base-Backbone interact. energy: 0.072
local terms energy: -157.275592
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -49.041
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: 414
Temperature: 1.050000
Total energy: -539.978690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.978690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.309869 (E_RNA)
where:
Base-Base interactions energy: -381.210
where: short stacking energy: -144.000
Base-Backbone interact. energy: -0.005
local terms energy: -159.094792
where:
bonds (distance) C4'-P energy: -32.001
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -45.589
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -519.409189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.409189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.901383 (E_RNA)
where:
Base-Base interactions energy: -359.346
where: short stacking energy: -139.970
Base-Backbone interact. energy: -0.011
local terms energy: -161.424845
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -33.879
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -50.540
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -518.051170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.051170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.528502 (E_RNA)
where:
Base-Base interactions energy: -379.176
where: short stacking energy: -141.100
Base-Backbone interact. energy: -0.003
local terms energy: -139.349160
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -45.675
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -521.351494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.351494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.545871 (E_RNA)
where:
Base-Base interactions energy: -378.246
where: short stacking energy: -143.885
Base-Backbone interact. energy: -0.001
local terms energy: -144.548395
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -45.648
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -518.121799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.121799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.294203 (E_RNA)
where:
Base-Base interactions energy: -377.029
where: short stacking energy: -139.331
Base-Backbone interact. energy: -0.257
local terms energy: -141.007736
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -22.362
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -43.433
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -484.379252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.379252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.786244 (E_RNA)
where:
Base-Base interactions energy: -351.751
where: short stacking energy: -126.145
Base-Backbone interact. energy: -0.097
local terms energy: -132.937752
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -39.778
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: 6
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -481.411790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.411790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.758077 (E_RNA)
where:
Base-Base interactions energy: -351.347
where: short stacking energy: -136.269
Base-Backbone interact. energy: -0.041
local terms energy: -131.673418
where:
bonds (distance) C4'-P energy: -19.070
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -45.797
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -557.307256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.307256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.590859 (E_RNA)
where:
Base-Base interactions energy: -394.408
where: short stacking energy: -155.054
Base-Backbone interact. energy: -0.003
local terms energy: -163.180457
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -48.701
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: 9
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -567.419880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.614331 (E_RNA)
where:
Base-Base interactions energy: -397.344
where: short stacking energy: -153.575
Base-Backbone interact. energy: -0.001
local terms energy: -170.269697
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -50.031
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: 415
Temperature: 1.000000
Total energy: -545.404278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.246774 (E_RNA)
where:
Base-Base interactions energy: -400.280
where: short stacking energy: -153.887
Base-Backbone interact. energy: -0.004
local terms energy: -146.174782
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.842 (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: 4
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -536.381081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.381081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.543523 (E_RNA)
where:
Base-Base interactions energy: -383.478
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.016
local terms energy: -153.049345
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -49.269
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -532.549119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.549119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.693312 (E_RNA)
where:
Base-Base interactions energy: -384.416
where: short stacking energy: -148.219
Base-Backbone interact. energy: -0.001
local terms energy: -148.276076
where:
bonds (distance) C4'-P energy: -19.784
bonds (distance) P-C4' energy: -25.387
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -512.186048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.186048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.475905 (E_RNA)
where:
Base-Base interactions energy: -376.026
where: short stacking energy: -142.959
Base-Backbone interact. energy: -0.005
local terms energy: -136.444982
where:
bonds (distance) C4'-P energy: -19.329
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -45.424
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -514.685260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.685260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.108832 (E_RNA)
where:
Base-Base interactions energy: -368.881
where: short stacking energy: -140.490
Base-Backbone interact. energy: -0.123
local terms energy: -146.393980
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -25.941
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -44.657
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -500.985679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.985679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.603168 (E_RNA)
where:
Base-Base interactions energy: -370.549
where: short stacking energy: -142.531
Base-Backbone interact. energy: -0.002
local terms energy: -131.052341
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -22.023
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -43.982
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: 415
Temperature: 1.300000
Total energy: -498.316367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.316367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.095618 (E_RNA)
where:
Base-Base interactions energy: -368.111
where: short stacking energy: -146.215
Base-Backbone interact. energy: 0.202
local terms energy: -133.286922
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -44.263
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -489.902044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.902044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.227546 (E_RNA)
where:
Base-Base interactions energy: -342.467
where: short stacking energy: -129.616
Base-Backbone interact. energy: -1.699
local terms energy: -146.060806
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -27.811
tors. eta vs tors. theta energy: -41.879
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: 1, replica: 9
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -565.367312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.367312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.632937 (E_RNA)
where:
Base-Base interactions energy: -394.817
where: short stacking energy: -159.060
Base-Backbone interact. energy: -0.032
local terms energy: -170.783491
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -49.168
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -553.390488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.390488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.667321 (E_RNA)
where:
Base-Base interactions energy: -395.953
where: short stacking energy: -153.225
Base-Backbone interact. energy: -0.455
local terms energy: -158.335063
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -36.417
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -48.140
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -541.927027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.927027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.328347 (E_RNA)
where:
Base-Base interactions energy: -384.498
where: short stacking energy: -150.102
Base-Backbone interact. energy: -0.774
local terms energy: -157.635363
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -31.973
flat angles C4'-P-C4' energy: -27.464
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -46.236
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -542.103266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.103266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.801650 (E_RNA)
where:
Base-Base interactions energy: -380.465
where: short stacking energy: -142.058
Base-Backbone interact. energy: -0.091
local terms energy: -162.245796
where:
bonds (distance) C4'-P energy: -31.126
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -50.886
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: 5, replica: 1
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -527.810761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.810761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.260973 (E_RNA)
where:
Base-Base interactions energy: -377.565
where: short stacking energy: -151.030
Base-Backbone interact. energy: -0.003
local terms energy: -151.899872
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -28.239
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -43.986
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -529.195832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.195832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.545654 (E_RNA)
where:
Base-Base interactions energy: -379.675
where: short stacking energy: -149.995
Base-Backbone interact. energy: -0.001
local terms energy: -149.882848
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -47.701
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -515.535551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.535551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.972597 (E_RNA)
where:
Base-Base interactions energy: -372.809
where: short stacking energy: -140.984
Base-Backbone interact. energy: -0.011
local terms energy: -143.665935
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -23.167
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -42.897
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -504.735306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.735306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.293670 (E_RNA)
where:
Base-Base interactions energy: -364.885
where: short stacking energy: -140.635
Base-Backbone interact. energy: -0.091
local terms energy: -140.317514
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -41.374
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -494.861960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.861960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.173218 (E_RNA)
where:
Base-Base interactions energy: -354.932
where: short stacking energy: -136.274
Base-Backbone interact. energy: -0.480
local terms energy: -140.507974
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -43.452
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -501.395167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.395167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.598250 (E_RNA)
where:
Base-Base interactions energy: -369.770
where: short stacking energy: -142.202
Base-Backbone interact. energy: 0.739
local terms energy: -136.180245
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -13.355
tors. eta vs tors. theta energy: -42.215
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.613 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -558.377802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.377802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.783535 (E_RNA)
where:
Base-Base interactions energy: -388.593
where: short stacking energy: -151.795
Base-Backbone interact. energy: -0.287
local terms energy: -170.695998
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -35.781
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -49.349
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -542.962533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.962533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.529192 (E_RNA)
where:
Base-Base interactions energy: -379.642
where: short stacking energy: -149.344
Base-Backbone interact. energy: -0.002
local terms energy: -163.884656
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -32.735
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -48.368
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: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -541.898483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.142839 (E_RNA)
where:
Base-Base interactions energy: -395.466
where: short stacking energy: -151.158
Base-Backbone interact. energy: -0.001
local terms energy: -146.675887
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -25.555
tors. eta vs tors. theta energy: -47.204
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -527.600438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.600438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.115635 (E_RNA)
where:
Base-Base interactions energy: -379.696
where: short stacking energy: -140.774
Base-Backbone interact. energy: 0.526
local terms energy: -149.210284
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -45.680
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -541.524760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.524760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.839284 (E_RNA)
where:
Base-Base interactions energy: -393.399
where: short stacking energy: -150.936
Base-Backbone interact. energy: -0.006
local terms energy: -148.434119
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -25.707
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -44.028
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -527.195821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.195821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.847337 (E_RNA)
where:
Base-Base interactions energy: -372.607
where: short stacking energy: -144.638
Base-Backbone interact. energy: -0.003
local terms energy: -155.237885
where:
bonds (distance) C4'-P energy: -22.934
bonds (distance) P-C4' energy: -33.089
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -46.159
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: 8
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -505.992728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.992728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.551806 (E_RNA)
where:
Base-Base interactions energy: -375.965
where: short stacking energy: -143.091
Base-Backbone interact. energy: -0.003
local terms energy: -130.583568
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -17.377
tors. eta vs tors. theta energy: -45.062
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -498.415803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.415803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.740285 (E_RNA)
where:
Base-Base interactions energy: -363.042
where: short stacking energy: -127.965
Base-Backbone interact. energy: -0.047
local terms energy: -135.651215
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -21.875
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -18.663
tors. eta vs tors. theta energy: -45.331
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -489.094761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.094761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.705624 (E_RNA)
where:
Base-Base interactions energy: -363.731
where: short stacking energy: -142.627
Base-Backbone interact. energy: 0.001
local terms energy: -125.975500
where:
bonds (distance) C4'-P energy: -15.603
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -14.233
tors. eta vs tors. theta energy: -43.112
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: 10, replica: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -502.634969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.634969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.005444 (E_RNA)
where:
Base-Base interactions energy: -371.775
where: short stacking energy: -139.375
Base-Backbone interact. energy: -0.005
local terms energy: -136.143940
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -13.521
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -44.190
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.918 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -567.153955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.153955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.268591 (E_RNA)
where:
Base-Base interactions energy: -394.773
where: short stacking energy: -152.824
Base-Backbone interact. energy: -0.001
local terms energy: -172.494448
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -33.773
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -52.245
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -550.549808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.549808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.700917 (E_RNA)
where:
Base-Base interactions energy: -402.496
where: short stacking energy: -154.662
Base-Backbone interact. energy: -0.148
local terms energy: -148.057358
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -22.128
flat angles C4'-P-C4' energy: -33.948
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -48.665
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -540.747528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.747528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.454050 (E_RNA)
where:
Base-Base interactions energy: -385.789
where: short stacking energy: -144.738
Base-Backbone interact. energy: 0.210
local terms energy: -155.874601
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -536.099137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.099137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.550799 (E_RNA)
where:
Base-Base interactions energy: -391.157
where: short stacking energy: -153.243
Base-Backbone interact. energy: -0.167
local terms energy: -145.226943
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -45.033
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: 1
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -521.012635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.012635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.308886 (E_RNA)
where:
Base-Base interactions energy: -377.171
where: short stacking energy: -148.184
Base-Backbone interact. energy: -0.010
local terms energy: -144.127114
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -49.801
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: 418
Temperature: 1.150000
Total energy: -519.551385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.551385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.137558 (E_RNA)
where:
Base-Base interactions energy: -386.258
where: short stacking energy: -153.320
Base-Backbone interact. energy: 0.389
local terms energy: -134.268710
where:
bonds (distance) C4'-P energy: -19.208
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -521.338501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.338501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.764900 (E_RNA)
where:
Base-Base interactions energy: -373.968
where: short stacking energy: -145.832
Base-Backbone interact. energy: -0.023
local terms energy: -147.773280
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -512.969055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.969055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.288755 (E_RNA)
where:
Base-Base interactions energy: -367.348
where: short stacking energy: -142.696
Base-Backbone interact. energy: -0.138
local terms energy: -148.415479
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -22.168
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -499.633651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.633651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.296257 (E_RNA)
where:
Base-Base interactions energy: -354.858
where: short stacking energy: -136.553
Base-Backbone interact. energy: -0.002
local terms energy: -145.435962
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -25.060
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -48.140
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: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -478.170366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.170366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.550558 (E_RNA)
where:
Base-Base interactions energy: -345.276
where: short stacking energy: -128.973
Base-Backbone interact. energy: -0.022
local terms energy: -133.251683
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -22.061
flat angles C4'-P-C4' energy: -26.212
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -40.701
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: 9
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -560.455982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.455982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.750913 (E_RNA)
where:
Base-Base interactions energy: -398.083
where: short stacking energy: -155.542
Base-Backbone interact. energy: -0.012
local terms energy: -162.655724
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -50.171
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: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -556.398507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.683384 (E_RNA)
where:
Base-Base interactions energy: -395.024
where: short stacking energy: -157.190
Base-Backbone interact. energy: -0.011
local terms energy: -163.063454
where:
bonds (distance) C4'-P energy: -30.971
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -554.307802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.307802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.513026 (E_RNA)
where:
Base-Base interactions energy: -393.965
where: short stacking energy: -151.868
Base-Backbone interact. energy: -0.000
local terms energy: -160.547556
where:
bonds (distance) C4'-P energy: -29.919
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -536.898755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.898755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.433587 (E_RNA)
where:
Base-Base interactions energy: -382.635
where: short stacking energy: -146.115
Base-Backbone interact. energy: -0.173
local terms energy: -154.625175
where:
bonds (distance) C4'-P energy: -30.006
bonds (distance) P-C4' energy: -27.800
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -44.462
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -543.103570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.103570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.353116 (E_RNA)
where:
Base-Base interactions energy: -391.723
where: short stacking energy: -153.509
Base-Backbone interact. energy: -0.000
local terms energy: -151.630093
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -520.487078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.487078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.033818 (E_RNA)
where:
Base-Base interactions energy: -365.394
where: short stacking energy: -137.917
Base-Backbone interact. energy: -0.008
local terms energy: -155.631570
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -30.764
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -48.367
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -506.546146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.546146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.249063 (E_RNA)
where:
Base-Base interactions energy: -366.785
where: short stacking energy: -143.443
Base-Backbone interact. energy: -0.131
local terms energy: -140.600620
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -16.680
tors. eta vs tors. theta energy: -46.973
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -510.769236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.769236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.913418 (E_RNA)
where:
Base-Base interactions energy: -377.556
where: short stacking energy: -148.022
Base-Backbone interact. energy: -0.058
local terms energy: -133.299662
where:
bonds (distance) C4'-P energy: -23.248
bonds (distance) P-C4' energy: -16.848
flat angles C4'-P-C4' energy: -26.801
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -45.388
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: 9, replica: 5
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -504.951489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.951489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.153244 (E_RNA)
where:
Base-Base interactions energy: -362.193
where: short stacking energy: -138.571
Base-Backbone interact. energy: -0.060
local terms energy: -142.900258
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -27.729
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -45.832
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -480.640077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.640077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.515637 (E_RNA)
where:
Base-Base interactions energy: -344.233
where: short stacking energy: -133.537
Base-Backbone interact. energy: -0.048
local terms energy: -137.234640
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -39.023
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -566.300093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.300093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.553165 (E_RNA)
where:
Base-Base interactions energy: -397.076
where: short stacking energy: -151.870
Base-Backbone interact. energy: -0.158
local terms energy: -169.318917
where:
bonds (distance) C4'-P energy: -31.968
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -50.920
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: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -550.118335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.118335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.392738 (E_RNA)
where:
Base-Base interactions energy: -386.486
where: short stacking energy: -152.651
Base-Backbone interact. energy: -0.166
local terms energy: -163.740799
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -547.330446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.330446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.849651 (E_RNA)
where:
Base-Base interactions energy: -386.448
where: short stacking energy: -142.317
Base-Backbone interact. energy: -0.008
local terms energy: -161.595503
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -534.596620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.596620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.987828 (E_RNA)
where:
Base-Base interactions energy: -382.303
where: short stacking energy: -154.214
Base-Backbone interact. energy: -0.001
local terms energy: -153.147009
where:
bonds (distance) C4'-P energy: -32.978
bonds (distance) P-C4' energy: -26.852
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -44.733
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -531.369539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.369539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.542794 (E_RNA)
where:
Base-Base interactions energy: -383.485
where: short stacking energy: -148.700
Base-Backbone interact. energy: -0.004
local terms energy: -148.053822
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -24.183
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -49.413
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: 2
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -524.045172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.045172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.171624 (E_RNA)
where:
Base-Base interactions energy: -386.630
where: short stacking energy: -142.470
Base-Backbone interact. energy: -0.006
local terms energy: -137.534833
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -20.662
flat angles C4'-P-C4' energy: -25.061
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -43.554
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -516.659175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.659175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.151052 (E_RNA)
where:
Base-Base interactions energy: -375.992
where: short stacking energy: -142.724
Base-Backbone interact. energy: -0.073
local terms energy: -141.085889
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -44.046
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -500.792832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.792832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.261464 (E_RNA)
where:
Base-Base interactions energy: -379.450
where: short stacking energy: -147.970
Base-Backbone interact. energy: -0.165
local terms energy: -122.537418
where:
bonds (distance) C4'-P energy: -21.000
bonds (distance) P-C4' energy: -14.382
flat angles C4'-P-C4' energy: -23.867
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -43.921
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -498.757404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.693589 (E_RNA)
where:
Base-Base interactions energy: -363.583
where: short stacking energy: -140.568
Base-Backbone interact. energy: -0.117
local terms energy: -135.993145
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -39.335
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: 10, replica: 5
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -496.680123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.224977 (E_RNA)
where:
Base-Base interactions energy: -359.438
where: short stacking energy: -140.161
Base-Backbone interact. energy: -0.005
local terms energy: -137.782347
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -44.977
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: 9
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -561.685490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.685490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.013433 (E_RNA)
where:
Base-Base interactions energy: -396.429
where: short stacking energy: -156.319
Base-Backbone interact. energy: -0.005
local terms energy: -166.020785
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -48.919
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -556.750024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.750024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.038192 (E_RNA)
where:
Base-Base interactions energy: -386.602
where: short stacking energy: -152.341
Base-Backbone interact. energy: -0.001
local terms energy: -171.281357
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -25.961
tors. eta vs tors. theta energy: -50.824
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -551.161873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.161873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.508146 (E_RNA)
where:
Base-Base interactions energy: -393.410
where: short stacking energy: -152.823
Base-Backbone interact. energy: -0.001
local terms energy: -158.097135
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -28.657
tors. eta vs tors. theta energy: -44.853
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -547.854501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.854501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.336799 (E_RNA)
where:
Base-Base interactions energy: -393.433
where: short stacking energy: -156.580
Base-Backbone interact. energy: -0.000
local terms energy: -154.903342
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -21.866
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -47.070
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -523.383448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.383448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.704246 (E_RNA)
where:
Base-Base interactions energy: -377.887
where: short stacking energy: -146.074
Base-Backbone interact. energy: -0.005
local terms energy: -145.812423
where:
bonds (distance) C4'-P energy: -26.129
bonds (distance) P-C4' energy: -20.946
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -45.784
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -521.157787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.157787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.222477 (E_RNA)
where:
Base-Base interactions energy: -382.905
where: short stacking energy: -148.117
Base-Backbone interact. energy: -0.528
local terms energy: -137.789331
where:
bonds (distance) C4'-P energy: -21.630
bonds (distance) P-C4' energy: -18.236
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -45.658
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: 6
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -513.957958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.957958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.265215 (E_RNA)
where:
Base-Base interactions energy: -363.312
where: short stacking energy: -137.865
Base-Backbone interact. energy: -0.589
local terms energy: -150.364939
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -47.479
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: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -509.336133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.336133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.372999 (E_RNA)
where:
Base-Base interactions energy: -372.012
where: short stacking energy: -141.282
Base-Backbone interact. energy: -0.168
local terms energy: -138.192396
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -44.471
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -484.802066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.802066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.492586 (E_RNA)
where:
Base-Base interactions energy: -353.244
where: short stacking energy: -131.540
Base-Backbone interact. energy: -0.804
local terms energy: -132.157757
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -40.573
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -491.983120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.983120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.497675 (E_RNA)
where:
Base-Base interactions energy: -356.905
where: short stacking energy: -140.002
Base-Backbone interact. energy: 0.142
local terms energy: -136.627796
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -44.919
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -564.787138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.787138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.146157 (E_RNA)
where:
Base-Base interactions energy: -404.093
where: short stacking energy: -157.026
Base-Backbone interact. energy: -0.038
local terms energy: -161.133493
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -542.524625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.524625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.857142 (E_RNA)
where:
Base-Base interactions energy: -387.951
where: short stacking energy: -149.817
Base-Backbone interact. energy: -0.436
local terms energy: -154.470147
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -46.836
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: 1
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -549.203946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.203946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.440852 (E_RNA)
where:
Base-Base interactions energy: -396.491
where: short stacking energy: -157.114
Base-Backbone interact. energy: -0.005
local terms energy: -152.944590
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -18.851
tors. eta vs tors. theta energy: -48.627
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -548.103564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.103564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.694437 (E_RNA)
where:
Base-Base interactions energy: -391.193
where: short stacking energy: -154.170
Base-Backbone interact. energy: -0.004
local terms energy: -157.497045
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -23.292
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -49.136
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -525.308049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.308049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.750860 (E_RNA)
where:
Base-Base interactions energy: -376.056
where: short stacking energy: -145.245
Base-Backbone interact. energy: -0.006
local terms energy: -149.689158
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -531.076849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.076849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.197747 (E_RNA)
where:
Base-Base interactions energy: -381.889
where: short stacking energy: -153.675
Base-Backbone interact. energy: -0.006
local terms energy: -149.302720
where:
bonds (distance) C4'-P energy: -24.950
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -45.646
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -499.048082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.048082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.171039 (E_RNA)
where:
Base-Base interactions energy: -364.457
where: short stacking energy: -128.071
Base-Backbone interact. energy: -0.137
local terms energy: -134.576440
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -21.718
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -43.229
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -516.961996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.250368 (E_RNA)
where:
Base-Base interactions energy: -364.924
where: short stacking energy: -143.788
Base-Backbone interact. energy: -0.125
local terms energy: -152.200899
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -46.101
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: 422
Temperature: 1.300000
Total energy: -498.644782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.644782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.997973 (E_RNA)
where:
Base-Base interactions energy: -359.730
where: short stacking energy: -134.905
Base-Backbone interact. energy: -0.005
local terms energy: -139.262591
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -42.078
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: 7
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -470.726393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.726393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.139858 (E_RNA)
where:
Base-Base interactions energy: -351.942
where: short stacking energy: -132.062
Base-Backbone interact. energy: -0.292
local terms energy: -119.459163
where:
bonds (distance) C4'-P energy: -17.379
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -39.562
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -567.296858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.296858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.426450 (E_RNA)
where:
Base-Base interactions energy: -405.551
where: short stacking energy: -157.288
Base-Backbone interact. energy: -0.000
local terms energy: -164.488458
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -26.058
tors. eta vs tors. theta energy: -50.225
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -550.244537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.517557 (E_RNA)
where:
Base-Base interactions energy: -397.283
where: short stacking energy: -149.032
Base-Backbone interact. energy: -0.002
local terms energy: -153.232003
where:
bonds (distance) C4'-P energy: -25.354
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -546.210117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.210117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.291635 (E_RNA)
where:
Base-Base interactions energy: -388.687
where: short stacking energy: -156.164
Base-Backbone interact. energy: -0.001
local terms energy: -157.964865
where:
bonds (distance) C4'-P energy: -24.341
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -49.785
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -533.955592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.955592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.525966 (E_RNA)
where:
Base-Base interactions energy: -379.364
where: short stacking energy: -147.208
Base-Backbone interact. energy: -0.197
local terms energy: -154.965272
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -26.534
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -46.729
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: 2
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -523.643401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.975158 (E_RNA)
where:
Base-Base interactions energy: -374.750
where: short stacking energy: -143.445
Base-Backbone interact. energy: -0.094
local terms energy: -149.131089
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -26.815
tors. eta vs tors. theta energy: -43.597
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: 8
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -527.077487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.077487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.367256 (E_RNA)
where:
Base-Base interactions energy: -387.461
where: short stacking energy: -147.089
Base-Backbone interact. energy: -0.002
local terms energy: -141.853024
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -48.927
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -502.126365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.126365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.379301 (E_RNA)
where:
Base-Base interactions energy: -366.366
where: short stacking energy: -135.162
Base-Backbone interact. energy: -0.933
local terms energy: -135.079967
where:
bonds (distance) C4'-P energy: -18.257
bonds (distance) P-C4' energy: -23.690
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -42.850
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -505.311147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.311147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.651282 (E_RNA)
where:
Base-Base interactions energy: -372.429
where: short stacking energy: -147.320
Base-Backbone interact. energy: 1.918
local terms energy: -136.983904
where:
bonds (distance) C4'-P energy: -22.775
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -26.991
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -43.027
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -492.006966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.006966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.356217 (E_RNA)
where:
Base-Base interactions energy: -352.457
where: short stacking energy: -129.610
Base-Backbone interact. energy: -0.146
local terms energy: -139.752763
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -24.410
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -39.963
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -465.138592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.138592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.524591 (E_RNA)
where:
Base-Base interactions energy: -333.272
where: short stacking energy: -125.866
Base-Backbone interact. energy: -0.463
local terms energy: -132.789623
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -26.727
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -556.897604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.897604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.468428 (E_RNA)
where:
Base-Base interactions energy: -399.937
where: short stacking energy: -155.811
Base-Backbone interact. energy: -0.062
local terms energy: -157.469499
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -48.008
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: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -556.722901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.722901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.999987 (E_RNA)
where:
Base-Base interactions energy: -397.640
where: short stacking energy: -148.963
Base-Backbone interact. energy: -0.015
local terms energy: -159.345105
where:
bonds (distance) C4'-P energy: -20.273
bonds (distance) P-C4' energy: -30.681
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -50.849
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -536.825682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.825682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.956974 (E_RNA)
where:
Base-Base interactions energy: -384.834
where: short stacking energy: -150.699
Base-Backbone interact. energy: -0.005
local terms energy: -152.118313
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -25.000
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -530.881483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.881483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.089628 (E_RNA)
where:
Base-Base interactions energy: -381.020
where: short stacking energy: -143.006
Base-Backbone interact. energy: -0.003
local terms energy: -150.066552
where:
bonds (distance) C4'-P energy: -24.783
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -48.131
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: 8
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -524.754874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.754874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.942081 (E_RNA)
where:
Base-Base interactions energy: -378.625
where: short stacking energy: -142.975
Base-Backbone interact. energy: -0.003
local terms energy: -146.314066
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -21.570
flat angles C4'-P-C4' energy: -35.213
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -46.301
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -534.577056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.577056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.779289 (E_RNA)
where:
Base-Base interactions energy: -376.944
where: short stacking energy: -145.633
Base-Backbone interact. energy: -0.023
local terms energy: -157.813029
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -34.811
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -44.773
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -509.091474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.091474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.493450 (E_RNA)
where:
Base-Base interactions energy: -363.081
where: short stacking energy: -138.747
Base-Backbone interact. energy: -0.000
local terms energy: -146.411956
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -510.152376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.152376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.726301 (E_RNA)
where:
Base-Base interactions energy: -372.444
where: short stacking energy: -140.265
Base-Backbone interact. energy: -0.036
local terms energy: -138.245888
where:
bonds (distance) C4'-P energy: -22.667
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -495.414574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.414574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.285335 (E_RNA)
where:
Base-Base interactions energy: -360.734
where: short stacking energy: -137.565
Base-Backbone interact. energy: -0.647
local terms energy: -134.904464
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -25.916
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -39.053
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -487.072238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.072238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.377880 (E_RNA)
where:
Base-Base interactions energy: -349.728
where: short stacking energy: -138.602
Base-Backbone interact. energy: -0.003
local terms energy: -137.919389
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -47.728
Dist. restrs. and SS energy: 0.306 (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: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -555.921669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.921669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.950995 (E_RNA)
where:
Base-Base interactions energy: -391.832
where: short stacking energy: -160.024
Base-Backbone interact. energy: -0.001
local terms energy: -165.274899
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -50.399
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -554.668792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.683346 (E_RNA)
where:
Base-Base interactions energy: -395.555
where: short stacking energy: -155.307
Base-Backbone interact. energy: -0.001
local terms energy: -159.127906
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -49.154
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -537.651985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.651985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.939902 (E_RNA)
where:
Base-Base interactions energy: -378.059
where: short stacking energy: -145.736
Base-Backbone interact. energy: -0.250
local terms energy: -159.631436
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -44.284
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -536.344271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.344271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.502964 (E_RNA)
where:
Base-Base interactions energy: -384.225
where: short stacking energy: -146.158
Base-Backbone interact. energy: -0.004
local terms energy: -153.264216
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -45.679
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -545.063597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.063597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.725929 (E_RNA)
where:
Base-Base interactions energy: -383.833
where: short stacking energy: -144.207
Base-Backbone interact. energy: -0.000
local terms energy: -161.892639
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -49.799
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: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -526.667830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.052059 (E_RNA)
where:
Base-Base interactions energy: -379.192
where: short stacking energy: -147.691
Base-Backbone interact. energy: -0.003
local terms energy: -147.856748
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -48.533
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: 425
Temperature: 1.200000
Total energy: -506.904242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.904242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.522961 (E_RNA)
where:
Base-Base interactions energy: -359.838
where: short stacking energy: -138.180
Base-Backbone interact. energy: -0.033
local terms energy: -147.652176
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -45.266
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: 3
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -501.913279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.325486 (E_RNA)
where:
Base-Base interactions energy: -360.524
where: short stacking energy: -141.049
Base-Backbone interact. energy: -0.066
local terms energy: -141.735515
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -43.982
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -480.530316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.530316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.370526 (E_RNA)
where:
Base-Base interactions energy: -352.065
where: short stacking energy: -135.796
Base-Backbone interact. energy: 1.019
local terms energy: -130.324222
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -22.391
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -41.197
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -490.198853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.198853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.448950 (E_RNA)
where:
Base-Base interactions energy: -350.876
where: short stacking energy: -133.291
Base-Backbone interact. energy: -0.002
local terms energy: -139.571396
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -41.963
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: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -562.112913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.112913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.181929 (E_RNA)
where:
Base-Base interactions energy: -401.602
where: short stacking energy: -159.222
Base-Backbone interact. energy: -0.049
local terms energy: -160.531843
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -546.976217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.076223 (E_RNA)
where:
Base-Base interactions energy: -393.167
where: short stacking energy: -153.424
Base-Backbone interact. energy: -0.216
local terms energy: -153.693652
where:
bonds (distance) C4'-P energy: -23.687
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -48.353
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: 8
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -542.285451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.285451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.353453 (E_RNA)
where:
Base-Base interactions energy: -386.717
where: short stacking energy: -155.169
Base-Backbone interact. energy: -0.008
local terms energy: -155.627960
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -48.836
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: 10
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -533.610575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.610575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.774206 (E_RNA)
where:
Base-Base interactions energy: -382.662
where: short stacking energy: -143.437
Base-Backbone interact. energy: -0.011
local terms energy: -151.101020
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -49.622
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -525.174034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.174034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.325537 (E_RNA)
where:
Base-Base interactions energy: -389.121
where: short stacking energy: -149.684
Base-Backbone interact. energy: -0.130
local terms energy: -137.695277
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -17.349
tors. eta vs tors. theta energy: -44.799
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -524.486033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.486033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.742855 (E_RNA)
where:
Base-Base interactions energy: -385.726
where: short stacking energy: -148.870
Base-Backbone interact. energy: -0.145
local terms energy: -138.871845
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -47.838
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: 5
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -516.833199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.833199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.738276 (E_RNA)
where:
Base-Base interactions energy: -364.187
where: short stacking energy: -143.409
Base-Backbone interact. energy: -0.001
local terms energy: -154.283590
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -505.626838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.626838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.024598 (E_RNA)
where:
Base-Base interactions energy: -374.231
where: short stacking energy: -142.528
Base-Backbone interact. energy: -0.282
local terms energy: -131.511645
where:
bonds (distance) C4'-P energy: -17.979
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -46.044
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -485.794291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.794291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.491340 (E_RNA)
where:
Base-Base interactions energy: -351.705
where: short stacking energy: -131.367
Base-Backbone interact. energy: -0.203
local terms energy: -134.584213
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -42.655
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -477.477144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.477144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.962589 (E_RNA)
where:
Base-Base interactions energy: -351.661
where: short stacking energy: -135.181
Base-Backbone interact. energy: -0.016
local terms energy: -126.285303
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -20.026
flat angles C4'-P-C4' energy: -22.358
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -42.501
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: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -565.061865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.061865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.196805 (E_RNA)
where:
Base-Base interactions energy: -397.755
where: short stacking energy: -157.866
Base-Backbone interact. energy: -0.001
local terms energy: -169.541405
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -27.838
tors. eta vs tors. theta energy: -50.224
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -555.701878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.701878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.862647 (E_RNA)
where:
Base-Base interactions energy: -390.649
where: short stacking energy: -154.133
Base-Backbone interact. energy: -0.001
local terms energy: -165.212577
where:
bonds (distance) C4'-P energy: -31.797
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -48.134
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: 4
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -558.599221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.599221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.568757 (E_RNA)
where:
Base-Base interactions energy: -394.552
where: short stacking energy: -149.205
Base-Backbone interact. energy: -0.000
local terms energy: -166.187631
where:
bonds (distance) C4'-P energy: -31.119
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -50.818
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -538.521599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.521599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.451231 (E_RNA)
where:
Base-Base interactions energy: -383.563
where: short stacking energy: -147.322
Base-Backbone interact. energy: -0.016
local terms energy: -155.871832
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -28.218
tors. eta vs tors. theta energy: -46.064
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: 5, replica: 9
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -522.787851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.787851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.961234 (E_RNA)
where:
Base-Base interactions energy: -372.904
where: short stacking energy: -143.726
Base-Backbone interact. energy: 0.056
local terms energy: -151.112919
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -47.393
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: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -519.651711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.651711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.553872 (E_RNA)
where:
Base-Base interactions energy: -376.852
where: short stacking energy: -154.089
Base-Backbone interact. energy: 0.564
local terms energy: -144.266251
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -21.975
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -43.930
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: 7, replica: 2
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -527.401786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.401786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.696862 (E_RNA)
where:
Base-Base interactions energy: -374.171
where: short stacking energy: -145.975
Base-Backbone interact. energy: -0.320
local terms energy: -153.326286
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -45.127
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -505.284565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.284565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.983543 (E_RNA)
where:
Base-Base interactions energy: -373.035
where: short stacking energy: -139.293
Base-Backbone interact. energy: -0.481
local terms energy: -133.468524
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -42.547
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -479.426016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.426016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.156229 (E_RNA)
where:
Base-Base interactions energy: -345.939
where: short stacking energy: -128.942
Base-Backbone interact. energy: -0.031
local terms energy: -134.185706
where:
bonds (distance) C4'-P energy: -25.984
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -39.971
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -480.482240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.482240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.918614 (E_RNA)
where:
Base-Base interactions energy: -359.182
where: short stacking energy: -136.263
Base-Backbone interact. energy: -0.051
local terms energy: -121.685819
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -17.239
flat angles P-C4'-P energy: -15.154
tors. eta vs tors. theta energy: -41.139
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -560.475142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.475142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.068007 (E_RNA)
where:
Base-Base interactions energy: -402.536
where: short stacking energy: -161.885
Base-Backbone interact. energy: -0.003
local terms energy: -161.954633
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 2.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -548.473100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.473100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.594291 (E_RNA)
where:
Base-Base interactions energy: -392.222
where: short stacking energy: -157.592
Base-Backbone interact. energy: -0.010
local terms energy: -157.097890
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -555.898655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.898655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.171630 (E_RNA)
where:
Base-Base interactions energy: -401.599
where: short stacking energy: -155.970
Base-Backbone interact. energy: -0.044
local terms energy: -154.528007
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -29.554
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -536.011798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.011798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.151201 (E_RNA)
where:
Base-Base interactions energy: -383.677
where: short stacking energy: -150.499
Base-Backbone interact. energy: -0.054
local terms energy: -152.420009
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -44.674
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -528.400364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.400364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.909254 (E_RNA)
where:
Base-Base interactions energy: -391.375
where: short stacking energy: -154.834
Base-Backbone interact. energy: -0.253
local terms energy: -137.389968
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -21.420
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -49.887
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -509.088970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.088970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.434705 (E_RNA)
where:
Base-Base interactions energy: -365.646
where: short stacking energy: -128.522
Base-Backbone interact. energy: 1.991
local terms energy: -146.540603
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -40.193
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -501.609092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.609092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.721842 (E_RNA)
where:
Base-Base interactions energy: -360.852
where: short stacking energy: -136.379
Base-Backbone interact. energy: -0.015
local terms energy: -140.854195
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -24.300
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -42.555
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -515.117160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.117160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.433292 (E_RNA)
where:
Base-Base interactions energy: -362.430
where: short stacking energy: -146.568
Base-Backbone interact. energy: -0.005
local terms energy: -152.998404
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -48.413
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -484.125068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.125068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.620067 (E_RNA)
where:
Base-Base interactions energy: -353.610
where: short stacking energy: -134.148
Base-Backbone interact. energy: -0.001
local terms energy: -131.008190
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -15.732
tors. eta vs tors. theta energy: -42.985
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: 428
Temperature: 1.350000
Total energy: -482.263323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.263323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.566769 (E_RNA)
where:
Base-Base interactions energy: -348.597
where: short stacking energy: -129.951
Base-Backbone interact. energy: -0.089
local terms energy: -133.880856
where:
bonds (distance) C4'-P energy: -21.059
bonds (distance) P-C4' energy: -19.620
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -43.204
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: 1, replica: 1
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -558.651891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.651891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.869138 (E_RNA)
where:
Base-Base interactions energy: -399.620
where: short stacking energy: -158.505
Base-Backbone interact. energy: -0.007
local terms energy: -159.242331
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -50.100
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: 8
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -547.531794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.531794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.676069 (E_RNA)
where:
Base-Base interactions energy: -393.707
where: short stacking energy: -154.033
Base-Backbone interact. energy: -0.051
local terms energy: -154.008157
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -22.220
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -50.077
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -547.135087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.135087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.781738 (E_RNA)
where:
Base-Base interactions energy: -394.488
where: short stacking energy: -148.975
Base-Backbone interact. energy: -0.008
local terms energy: -153.285862
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -48.109
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: 9
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -538.005965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.005965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.522263 (E_RNA)
where:
Base-Base interactions energy: -384.087
where: short stacking energy: -143.056
Base-Backbone interact. energy: 1.392
local terms energy: -155.827743
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -52.168
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: 10
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -529.915070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.915070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.537635 (E_RNA)
where:
Base-Base interactions energy: -375.878
where: short stacking energy: -140.346
Base-Backbone interact. energy: 1.106
local terms energy: -155.765699
where:
bonds (distance) C4'-P energy: -30.142
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -43.042
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -512.275267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.540439 (E_RNA)
where:
Base-Base interactions energy: -370.615
where: short stacking energy: -151.312
Base-Backbone interact. energy: -0.006
local terms energy: -141.918879
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -46.940
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -509.957838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.957838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.777908 (E_RNA)
where:
Base-Base interactions energy: -371.707
where: short stacking energy: -148.123
Base-Backbone interact. energy: -0.005
local terms energy: -139.065407
where:
bonds (distance) C4'-P energy: -14.986
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -47.680
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: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -517.766343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.301416 (E_RNA)
where:
Base-Base interactions energy: -368.141
where: short stacking energy: -140.127
Base-Backbone interact. energy: -0.073
local terms energy: -150.087317
where:
bonds (distance) C4'-P energy: -21.564
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -33.738
flat angles P-C4'-P energy: -26.114
tors. eta vs tors. theta energy: -49.070
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: 6
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -494.675897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.675897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.930962 (E_RNA)
where:
Base-Base interactions energy: -359.483
where: short stacking energy: -137.536
Base-Backbone interact. energy: -0.005
local terms energy: -135.443379
where:
bonds (distance) C4'-P energy: -20.781
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -25.447
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -489.743958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.743958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.285503 (E_RNA)
where:
Base-Base interactions energy: -354.570
where: short stacking energy: -146.432
Base-Backbone interact. energy: -0.003
local terms energy: -136.106019
where:
bonds (distance) C4'-P energy: -22.736
bonds (distance) P-C4' energy: -25.701
flat angles C4'-P-C4' energy: -24.499
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -42.169
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -560.816686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.816686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.193395 (E_RNA)
where:
Base-Base interactions energy: -398.792
where: short stacking energy: -159.274
Base-Backbone interact. energy: -0.124
local terms energy: -162.433460
where:
bonds (distance) C4'-P energy: -32.568
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -553.662226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.662226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.793089 (E_RNA)
where:
Base-Base interactions energy: -398.525
where: short stacking energy: -158.309
Base-Backbone interact. energy: -0.239
local terms energy: -155.029289
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -36.767
flat angles P-C4'-P energy: -17.867
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -543.028484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.028484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.418468 (E_RNA)
where:
Base-Base interactions energy: -380.922
where: short stacking energy: -145.461
Base-Backbone interact. energy: -0.000
local terms energy: -162.496144
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -26.808
tors. eta vs tors. theta energy: -50.493
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: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -530.236903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.236903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.512157 (E_RNA)
where:
Base-Base interactions energy: -387.435
where: short stacking energy: -149.068
Base-Backbone interact. energy: -0.162
local terms energy: -142.915403
where:
bonds (distance) C4'-P energy: -25.665
bonds (distance) P-C4' energy: -20.803
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -45.207
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -521.203406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.203406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.778574 (E_RNA)
where:
Base-Base interactions energy: -373.689
where: short stacking energy: -139.931
Base-Backbone interact. energy: -0.066
local terms energy: -148.253373
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -46.667
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -518.448291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.448291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.912760 (E_RNA)
where:
Base-Base interactions energy: -380.180
where: short stacking energy: -148.156
Base-Backbone interact. energy: -0.002
local terms energy: -138.730747
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -513.228723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.228723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.744675 (E_RNA)
where:
Base-Base interactions energy: -374.828
where: short stacking energy: -142.836
Base-Backbone interact. energy: -0.000
local terms energy: -138.916467
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -24.433
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -43.405
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: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -503.585215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.585215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.743434 (E_RNA)
where:
Base-Base interactions energy: -361.522
where: short stacking energy: -138.005
Base-Backbone interact. energy: -0.142
local terms energy: -142.079948
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -46.559
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -501.716507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.117321 (E_RNA)
where:
Base-Base interactions energy: -368.394
where: short stacking energy: -139.827
Base-Backbone interact. energy: -0.003
local terms energy: -133.720258
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -12.218
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -45.045
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -494.633974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.510775 (E_RNA)
where:
Base-Base interactions energy: -361.932
where: short stacking energy: -143.740
Base-Backbone interact. energy: -0.105
local terms energy: -133.780988
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -17.229
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -38.459
Dist. restrs. and SS energy: 0.877 (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: 8
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -567.235607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.315891 (E_RNA)
where:
Base-Base interactions energy: -401.426
where: short stacking energy: -157.413
Base-Backbone interact. energy: -0.005
local terms energy: -166.118722
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -52.048
Dist. restrs. and SS energy: 0.080 (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: 431
Temperature: 0.950000
Total energy: -552.666471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.666471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.830479 (E_RNA)
where:
Base-Base interactions energy: -393.551
where: short stacking energy: -153.178
Base-Backbone interact. energy: -0.000
local terms energy: -159.279628
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -49.574
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: 1
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -547.839972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.839972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.026622 (E_RNA)
where:
Base-Base interactions energy: -392.742
where: short stacking energy: -159.841
Base-Backbone interact. energy: -0.078
local terms energy: -155.246879
where:
bonds (distance) C4'-P energy: -21.198
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -46.315
Dist. restrs. and SS energy: 0.187 (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: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -535.319503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.319503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.858102 (E_RNA)
where:
Base-Base interactions energy: -378.898
where: short stacking energy: -143.054
Base-Backbone interact. energy: -0.015
local terms energy: -156.945275
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -25.364
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -48.687
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: 5, replica: 10
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -536.304471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.304471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.500326 (E_RNA)
where:
Base-Base interactions energy: -379.320
where: short stacking energy: -146.577
Base-Backbone interact. energy: -0.047
local terms energy: -157.133576
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -26.874
tors. eta vs tors. theta energy: -46.573
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: 431
Temperature: 1.150000
Total energy: -517.024716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.315520 (E_RNA)
where:
Base-Base interactions energy: -367.069
where: short stacking energy: -142.437
Base-Backbone interact. energy: -0.639
local terms energy: -149.608267
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -25.119
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -27.241
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: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -510.726774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.726774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.903759 (E_RNA)
where:
Base-Base interactions energy: -374.344
where: short stacking energy: -142.673
Base-Backbone interact. energy: -0.051
local terms energy: -136.508340
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -40.260
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -506.841098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.841098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.200755 (E_RNA)
where:
Base-Base interactions energy: -354.321
where: short stacking energy: -139.250
Base-Backbone interact. energy: -0.190
local terms energy: -152.689642
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -25.740
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -46.599
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: 9, replica: 7
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -496.302960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.302960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.814456 (E_RNA)
where:
Base-Base interactions energy: -358.277
where: short stacking energy: -139.387
Base-Backbone interact. energy: -0.028
local terms energy: -138.508772
where:
bonds (distance) C4'-P energy: -20.007
bonds (distance) P-C4' energy: -23.383
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -18.607
tors. eta vs tors. theta energy: -45.999
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -501.516400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.516400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.287472 (E_RNA)
where:
Base-Base interactions energy: -354.856
where: short stacking energy: -138.488
Base-Backbone interact. energy: -0.012
local terms energy: -147.419494
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -47.316
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: 432
Temperature: 0.900000
Total energy: -558.326366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.326366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.565129 (E_RNA)
where:
Base-Base interactions energy: -396.963
where: short stacking energy: -157.059
Base-Backbone interact. energy: -0.006
local terms energy: -161.595702
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -51.361
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -552.990547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.990547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.092628 (E_RNA)
where:
Base-Base interactions energy: -401.752
where: short stacking energy: -149.527
Base-Backbone interact. energy: -0.131
local terms energy: -151.209563
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -547.704048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.704048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.979156 (E_RNA)
where:
Base-Base interactions energy: -387.343
where: short stacking energy: -156.159
Base-Backbone interact. energy: -0.245
local terms energy: -160.390629
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -50.294
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -541.712889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.712889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.061391 (E_RNA)
where:
Base-Base interactions energy: -390.581
where: short stacking energy: -154.326
Base-Backbone interact. energy: -0.008
local terms energy: -152.075020
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -27.563
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -531.416308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.416308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.134697 (E_RNA)
where:
Base-Base interactions energy: -375.685
where: short stacking energy: -148.825
Base-Backbone interact. energy: -0.055
local terms energy: -156.394563
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -45.630
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: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -516.905985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.905985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.181849 (E_RNA)
where:
Base-Base interactions energy: -377.883
where: short stacking energy: -149.758
Base-Backbone interact. energy: -0.225
local terms energy: -139.074234
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -44.589
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -510.375199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.017550 (E_RNA)
where:
Base-Base interactions energy: -357.582
where: short stacking energy: -137.284
Base-Backbone interact. energy: -0.002
local terms energy: -153.433587
where:
bonds (distance) C4'-P energy: -19.933
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -48.524
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: 3
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -521.105639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.105639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.367793 (E_RNA)
where:
Base-Base interactions energy: -375.501
where: short stacking energy: -133.082
Base-Backbone interact. energy: -0.137
local terms energy: -145.729288
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -44.737
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: 6
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -501.375068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.375068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.548529 (E_RNA)
where:
Base-Base interactions energy: -365.380
where: short stacking energy: -138.105
Base-Backbone interact. energy: -0.034
local terms energy: -136.134540
where:
bonds (distance) C4'-P energy: -16.936
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -17.902
tors. eta vs tors. theta energy: -45.316
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -484.253552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.253552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.857125 (E_RNA)
where:
Base-Base interactions energy: -348.831
where: short stacking energy: -133.340
Base-Backbone interact. energy: -0.432
local terms energy: -135.594602
where:
bonds (distance) C4'-P energy: -25.834
bonds (distance) P-C4' energy: -23.083
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -39.419
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -563.774422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.774422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.023378 (E_RNA)
where:
Base-Base interactions energy: -402.510
where: short stacking energy: -157.092
Base-Backbone interact. energy: -0.000
local terms energy: -161.734460
where:
bonds (distance) C4'-P energy: -31.046
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -47.245
Dist. restrs. and SS energy: 0.249 (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: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -553.897046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.897046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.541310 (E_RNA)
where:
Base-Base interactions energy: -390.964
where: short stacking energy: -152.604
Base-Backbone interact. energy: -0.166
local terms energy: -163.412246
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -50.787
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: 3, replica: 8
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -545.811864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.811864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.928132 (E_RNA)
where:
Base-Base interactions energy: -383.633
where: short stacking energy: -150.564
Base-Backbone interact. energy: -0.408
local terms energy: -161.924432
where:
bonds (distance) C4'-P energy: -31.513
bonds (distance) P-C4' energy: -27.073
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -535.128851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.128851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.879507 (E_RNA)
where:
Base-Base interactions energy: -392.362
where: short stacking energy: -146.601
Base-Backbone interact. energy: -0.001
local terms energy: -143.516554
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -530.656736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.656736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.071463 (E_RNA)
where:
Base-Base interactions energy: -383.396
where: short stacking energy: -152.757
Base-Backbone interact. energy: -0.093
local terms energy: -147.582500
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -46.700
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -509.702920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.702920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.066597 (E_RNA)
where:
Base-Base interactions energy: -364.643
where: short stacking energy: -139.267
Base-Backbone interact. energy: -0.017
local terms energy: -145.406823
where:
bonds (distance) C4'-P energy: -24.443
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -42.752
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -515.178545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.178545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.822321 (E_RNA)
where:
Base-Base interactions energy: -372.376
where: short stacking energy: -140.063
Base-Backbone interact. energy: -0.166
local terms energy: -143.279925
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -45.401
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -506.615514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.615514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.791302 (E_RNA)
where:
Base-Base interactions energy: -366.121
where: short stacking energy: -138.258
Base-Backbone interact. energy: -0.022
local terms energy: -140.647775
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -27.886
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -501.161907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.161907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.768877 (E_RNA)
where:
Base-Base interactions energy: -363.992
where: short stacking energy: -143.395
Base-Backbone interact. energy: -0.004
local terms energy: -137.772182
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -19.285
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -45.364
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -475.709111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.709111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.307638 (E_RNA)
where:
Base-Base interactions energy: -361.580
where: short stacking energy: -142.721
Base-Backbone interact. energy: -0.013
local terms energy: -114.715016
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -15.807
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -40.714
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: 9
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -563.511138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.511138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.658670 (E_RNA)
where:
Base-Base interactions energy: -394.088
where: short stacking energy: -160.317
Base-Backbone interact. energy: -0.029
local terms energy: -169.542168
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -28.730
tors. eta vs tors. theta energy: -46.586
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -560.747935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.747935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.917429 (E_RNA)
where:
Base-Base interactions energy: -391.795
where: short stacking energy: -155.247
Base-Backbone interact. energy: -0.002
local terms energy: -169.142564
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -546.748967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.748967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.975313 (E_RNA)
where:
Base-Base interactions energy: -386.429
where: short stacking energy: -150.418
Base-Backbone interact. energy: -0.004
local terms energy: -160.542356
where:
bonds (distance) C4'-P energy: -30.418
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -530.556991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.556991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.136702 (E_RNA)
where:
Base-Base interactions energy: -380.774
where: short stacking energy: -149.132
Base-Backbone interact. energy: -0.001
local terms energy: -150.361561
where:
bonds (distance) C4'-P energy: -23.380
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -25.803
tors. eta vs tors. theta energy: -46.017
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: 5
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -522.036743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.036743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.655851 (E_RNA)
where:
Base-Base interactions energy: -376.418
where: short stacking energy: -142.445
Base-Backbone interact. energy: -0.000
local terms energy: -146.237253
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -21.261
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -45.559
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: 6, replica: 10
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -510.136515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.136515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.398680 (E_RNA)
where:
Base-Base interactions energy: -367.999
where: short stacking energy: -143.530
Base-Backbone interact. energy: -0.270
local terms energy: -142.129031
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -40.385
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -517.635428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.635428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.062263 (E_RNA)
where:
Base-Base interactions energy: -367.720
where: short stacking energy: -138.351
Base-Backbone interact. energy: -0.025
local terms energy: -150.316765
where:
bonds (distance) C4'-P energy: -20.112
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -49.873
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: 8, replica: 2
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -505.514919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.514919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.904115 (E_RNA)
where:
Base-Base interactions energy: -372.967
where: short stacking energy: -143.383
Base-Backbone interact. energy: -0.187
local terms energy: -132.750617
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -17.098
flat angles C4'-P-C4' energy: -27.543
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -46.654
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -492.512365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.512365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.116622 (E_RNA)
where:
Base-Base interactions energy: -355.068
where: short stacking energy: -138.526
Base-Backbone interact. energy: -0.052
local terms energy: -137.996909
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -7.194
tors. eta vs tors. theta energy: -48.043
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -463.006253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.006253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.063615 (E_RNA)
where:
Base-Base interactions energy: -335.358
where: short stacking energy: -124.151
Base-Backbone interact. energy: -0.247
local terms energy: -128.458782
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -23.395
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -42.008
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: 9
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -559.102054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.102054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.508142 (E_RNA)
where:
Base-Base interactions energy: -393.350
where: short stacking energy: -153.590
Base-Backbone interact. energy: -0.006
local terms energy: -166.151547
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -32.028
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -50.103
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: 1
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -558.731178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.731178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.803074 (E_RNA)
where:
Base-Base interactions energy: -396.962
where: short stacking energy: -155.689
Base-Backbone interact. energy: -0.590
local terms energy: -161.251128
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -552.708683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.708683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.896295 (E_RNA)
where:
Base-Base interactions energy: -394.124
where: short stacking energy: -152.325
Base-Backbone interact. energy: -0.000
local terms energy: -158.909589
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -527.330150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.330150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.516561 (E_RNA)
where:
Base-Base interactions energy: -383.788
where: short stacking energy: -150.593
Base-Backbone interact. energy: -0.576
local terms energy: -143.152960
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -18.681
tors. eta vs tors. theta energy: -46.054
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -527.323793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.924531 (E_RNA)
where:
Base-Base interactions energy: -384.209
where: short stacking energy: -148.416
Base-Backbone interact. energy: -0.058
local terms energy: -143.656996
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -44.722
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: 6
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -521.059993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.326435 (E_RNA)
where:
Base-Base interactions energy: -381.141
where: short stacking energy: -147.901
Base-Backbone interact. energy: 0.002
local terms energy: -140.640186
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -29.148
flat angles P-C4'-P energy: -22.977
tors. eta vs tors. theta energy: -43.205
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -503.510941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.510941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.053637 (E_RNA)
where:
Base-Base interactions energy: -364.599
where: short stacking energy: -140.283
Base-Backbone interact. energy: -0.029
local terms energy: -139.425103
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -40.865
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -494.346439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.346439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.774594 (E_RNA)
where:
Base-Base interactions energy: -354.136
where: short stacking energy: -138.349
Base-Backbone interact. energy: -0.002
local terms energy: -140.637032
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -23.569
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -47.730
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -471.857948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.857948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.030798 (E_RNA)
where:
Base-Base interactions energy: -339.110
where: short stacking energy: -122.467
Base-Backbone interact. energy: -0.013
local terms energy: -132.907378
where:
bonds (distance) C4'-P energy: -20.616
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -22.875
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -470.418035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.418035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.905810 (E_RNA)
where:
Base-Base interactions energy: -349.044
where: short stacking energy: -124.206
Base-Backbone interact. energy: -0.005
local terms energy: -121.856384
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -21.914
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -40.401
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: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -564.827209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.144797 (E_RNA)
where:
Base-Base interactions energy: -404.831
where: short stacking energy: -157.811
Base-Backbone interact. energy: -0.003
local terms energy: -160.320469
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -28.129
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -51.290
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -549.685449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.685449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.733615 (E_RNA)
where:
Base-Base interactions energy: -395.084
where: short stacking energy: -154.179
Base-Backbone interact. energy: -0.015
local terms energy: -154.635099
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -31.477
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -47.987
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: 5
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -558.582014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.582014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.395530 (E_RNA)
where:
Base-Base interactions energy: -394.993
where: short stacking energy: -154.897
Base-Backbone interact. energy: -0.512
local terms energy: -164.949018
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -31.809
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -27.358
tors. eta vs tors. theta energy: -47.490
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -544.293440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.293440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.561840 (E_RNA)
where:
Base-Base interactions energy: -384.327
where: short stacking energy: -148.210
Base-Backbone interact. energy: -0.042
local terms energy: -160.193760
where:
bonds (distance) C4'-P energy: -30.154
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -47.952
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -523.017647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.017647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.454766 (E_RNA)
where:
Base-Base interactions energy: -375.538
where: short stacking energy: -140.139
Base-Backbone interact. energy: -0.114
local terms energy: -147.803156
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -22.480
tors. eta vs tors. theta energy: -46.226
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: 4
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -528.852441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.852441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.294151 (E_RNA)
where:
Base-Base interactions energy: -382.397
where: short stacking energy: -148.142
Base-Backbone interact. energy: -0.318
local terms energy: -146.579122
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -45.044
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -513.571837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.571837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.999570 (E_RNA)
where:
Base-Base interactions energy: -379.183
where: short stacking energy: -143.743
Base-Backbone interact. energy: -0.003
local terms energy: -134.814046
where:
bonds (distance) C4'-P energy: -14.179
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -530.530311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.530311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.715259 (E_RNA)
where:
Base-Base interactions energy: -379.070
where: short stacking energy: -143.967
Base-Backbone interact. energy: -0.250
local terms energy: -151.395382
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -490.716583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.716583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.378440 (E_RNA)
where:
Base-Base interactions energy: -354.541
where: short stacking energy: -137.748
Base-Backbone interact. energy: -0.736
local terms energy: -136.143645
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -16.973
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -44.650
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -460.555982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.555982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.007397 (E_RNA)
where:
Base-Base interactions energy: -341.192
where: short stacking energy: -123.633
Base-Backbone interact. energy: -0.035
local terms energy: -119.779624
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -22.231
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -38.504
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: 1, replica: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -565.100418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.100418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.232571 (E_RNA)
where:
Base-Base interactions energy: -402.202
where: short stacking energy: -156.393
Base-Backbone interact. energy: -0.002
local terms energy: -163.402487
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -51.236
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -559.643562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.643562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.946589 (E_RNA)
where:
Base-Base interactions energy: -404.638
where: short stacking energy: -159.137
Base-Backbone interact. energy: -0.015
local terms energy: -155.293546
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -22.285
tors. eta vs tors. theta energy: -46.142
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: 9
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -544.334562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.334562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.918085 (E_RNA)
where:
Base-Base interactions energy: -380.718
where: short stacking energy: -151.884
Base-Backbone interact. energy: -0.001
local terms energy: -164.199246
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -32.690
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -49.874
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -542.565774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.565774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.831081 (E_RNA)
where:
Base-Base interactions energy: -387.109
where: short stacking energy: -150.756
Base-Backbone interact. energy: 0.303
local terms energy: -156.373693
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -535.001711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.001711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.423723 (E_RNA)
where:
Base-Base interactions energy: -388.038
where: short stacking energy: -149.738
Base-Backbone interact. energy: -0.005
local terms energy: -147.504957
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -45.464
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -530.119407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.119407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.422272 (E_RNA)
where:
Base-Base interactions energy: -391.166
where: short stacking energy: -154.383
Base-Backbone interact. energy: -0.062
local terms energy: -139.194202
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -515.016613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.016613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.830068 (E_RNA)
where:
Base-Base interactions energy: -374.375
where: short stacking energy: -145.320
Base-Backbone interact. energy: -0.008
local terms energy: -141.447414
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -20.422
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -42.773
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: 7
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -509.433120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.433120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.671564 (E_RNA)
where:
Base-Base interactions energy: -380.550
where: short stacking energy: -150.125
Base-Backbone interact. energy: -0.003
local terms energy: -132.327565
where:
bonds (distance) C4'-P energy: -21.081
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -515.642896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.642896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.241769 (E_RNA)
where:
Base-Base interactions energy: -368.959
where: short stacking energy: -137.960
Base-Backbone interact. energy: -0.213
local terms energy: -147.069369
where:
bonds (distance) C4'-P energy: -18.907
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -30.090
flat angles P-C4'-P energy: -26.637
tors. eta vs tors. theta energy: -46.562
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: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -447.549940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.549940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.103505 (E_RNA)
where:
Base-Base interactions energy: -316.662
where: short stacking energy: -117.023
Base-Backbone interact. energy: 0.184
local terms energy: -132.625643
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -23.015
flat angles C4'-P-C4' energy: -23.805
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -41.299
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -566.047803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.047803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.008412 (E_RNA)
where:
Base-Base interactions energy: -403.774
where: short stacking energy: -152.330
Base-Backbone interact. energy: -0.001
local terms energy: -163.233122
where:
bonds (distance) C4'-P energy: -28.984
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -25.419
tors. eta vs tors. theta energy: -48.038
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -552.481313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.481313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.039930 (E_RNA)
where:
Base-Base interactions energy: -394.496
where: short stacking energy: -155.386
Base-Backbone interact. energy: -0.131
local terms energy: -159.663097
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -551.474325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.474325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.257602 (E_RNA)
where:
Base-Base interactions energy: -382.297
where: short stacking energy: -146.950
Base-Backbone interact. energy: -0.036
local terms energy: -169.924504
where:
bonds (distance) C4'-P energy: -32.816
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -49.646
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: 4, replica: 9
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -547.069163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.069163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.504928 (E_RNA)
where:
Base-Base interactions energy: -393.207
where: short stacking energy: -152.563
Base-Backbone interact. energy: -0.002
local terms energy: -154.295971
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -47.468
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -529.523426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.011708 (E_RNA)
where:
Base-Base interactions energy: -381.855
where: short stacking energy: -141.556
Base-Backbone interact. energy: -0.463
local terms energy: -147.814235
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -43.378
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -530.365728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.365728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.749871 (E_RNA)
where:
Base-Base interactions energy: -382.496
where: short stacking energy: -155.839
Base-Backbone interact. energy: -0.003
local terms energy: -148.420077
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -48.035
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -488.477245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.477245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.707476 (E_RNA)
where:
Base-Base interactions energy: -356.524
where: short stacking energy: -135.300
Base-Backbone interact. energy: -0.321
local terms energy: -131.862884
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -16.135
tors. eta vs tors. theta energy: -42.052
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -516.869622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.869622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.365933 (E_RNA)
where:
Base-Base interactions energy: -379.680
where: short stacking energy: -140.965
Base-Backbone interact. energy: -0.001
local terms energy: -137.684579
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -48.519
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -486.160403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.160403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.402156 (E_RNA)
where:
Base-Base interactions energy: -344.777
where: short stacking energy: -127.992
Base-Backbone interact. energy: -0.011
local terms energy: -144.160474
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -26.064
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -43.190
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -499.980242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.980242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.922058 (E_RNA)
where:
Base-Base interactions energy: -361.977
where: short stacking energy: -144.955
Base-Backbone interact. energy: -0.018
local terms energy: -138.927536
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -17.721
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -45.233
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: 1, replica: 5
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -562.686864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.686864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.054010 (E_RNA)
where:
Base-Base interactions energy: -395.762
where: short stacking energy: -155.147
Base-Backbone interact. energy: -0.003
local terms energy: -167.288065
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -28.401
tors. eta vs tors. theta energy: -49.187
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: 8
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -544.919547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.919547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.980129 (E_RNA)
where:
Base-Base interactions energy: -391.024
where: short stacking energy: -148.539
Base-Backbone interact. energy: -0.001
local terms energy: -153.955725
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -29.777
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -46.358
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -554.427548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.427548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.740908 (E_RNA)
where:
Base-Base interactions energy: -397.003
where: short stacking energy: -155.104
Base-Backbone interact. energy: -0.006
local terms energy: -157.913364
where:
bonds (distance) C4'-P energy: -27.368
bonds (distance) P-C4' energy: -22.436
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -50.229
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -538.274847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.274847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.372450 (E_RNA)
where:
Base-Base interactions energy: -385.070
where: short stacking energy: -151.137
Base-Backbone interact. energy: -0.111
local terms energy: -153.191279
where:
bonds (distance) C4'-P energy: -31.190
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -47.375
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: 6
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -536.413124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.413124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.726231 (E_RNA)
where:
Base-Base interactions energy: -392.889
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.002
local terms energy: -144.824868
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -47.060
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -524.567475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.567475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.406344 (E_RNA)
where:
Base-Base interactions energy: -374.087
where: short stacking energy: -148.177
Base-Backbone interact. energy: -0.002
local terms energy: -151.317254
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -26.072
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -43.997
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -487.678489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.678489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.014959 (E_RNA)
where:
Base-Base interactions energy: -358.617
where: short stacking energy: -129.740
Base-Backbone interact. energy: -0.036
local terms energy: -129.362188
where:
bonds (distance) C4'-P energy: -20.975
bonds (distance) P-C4' energy: -18.864
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -42.338
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -508.346314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.346314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.884920 (E_RNA)
where:
Base-Base interactions energy: -367.610
where: short stacking energy: -149.314
Base-Backbone interact. energy: -0.042
local terms energy: -141.232639
where:
bonds (distance) C4'-P energy: -22.741
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -487.024148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.024148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.424752 (E_RNA)
where:
Base-Base interactions energy: -349.740
where: short stacking energy: -133.419
Base-Backbone interact. energy: -0.288
local terms energy: -137.396328
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -496.135073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.135073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.447368 (E_RNA)
where:
Base-Base interactions energy: -361.795
where: short stacking energy: -138.313
Base-Backbone interact. energy: -0.087
local terms energy: -134.602401
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -43.878
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -560.063136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.063136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.102955 (E_RNA)
where:
Base-Base interactions energy: -392.883
where: short stacking energy: -154.741
Base-Backbone interact. energy: -0.001
local terms energy: -167.640004
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -34.663
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -25.383
tors. eta vs tors. theta energy: -49.996
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -552.511525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.511525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.620937 (E_RNA)
where:
Base-Base interactions energy: -390.001
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.006
local terms energy: -162.613437
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -35.683
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -46.615
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: 1
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -541.378481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.835160 (E_RNA)
where:
Base-Base interactions energy: -383.458
where: short stacking energy: -150.312
Base-Backbone interact. energy: -0.021
local terms energy: -158.356817
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -34.701
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -48.510
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: 4, replica: 9
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -536.530548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.530548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.865132 (E_RNA)
where:
Base-Base interactions energy: -379.914
where: short stacking energy: -149.874
Base-Backbone interact. energy: -0.281
local terms energy: -156.670725
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -45.878
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -526.392226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.392226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.664877 (E_RNA)
where:
Base-Base interactions energy: -385.282
where: short stacking energy: -149.602
Base-Backbone interact. energy: -0.039
local terms energy: -141.344236
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -46.966
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -515.232334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.232334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.743620 (E_RNA)
where:
Base-Base interactions energy: -361.662
where: short stacking energy: -140.435
Base-Backbone interact. energy: -0.051
local terms energy: -154.190073
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -24.610
tors. eta vs tors. theta energy: -40.668
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -519.121361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.121361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.197708 (E_RNA)
where:
Base-Base interactions energy: -368.323
where: short stacking energy: -134.767
Base-Backbone interact. energy: -0.282
local terms energy: -151.593458
where:
bonds (distance) C4'-P energy: -29.009
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -47.402
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: 8, replica: 4
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -477.346200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.346200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.846406 (E_RNA)
where:
Base-Base interactions energy: -354.537
where: short stacking energy: -134.886
Base-Backbone interact. energy: -0.017
local terms energy: -123.292224
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -40.946
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: 440
Temperature: 1.300000
Total energy: -491.768451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.768451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.044367 (E_RNA)
where:
Base-Base interactions energy: -356.353
where: short stacking energy: -130.794
Base-Backbone interact. energy: -0.006
local terms energy: -135.685202
where:
bonds (distance) C4'-P energy: -18.181
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -41.565
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -477.898587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.898587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.294913 (E_RNA)
where:
Base-Base interactions energy: -349.923
where: short stacking energy: -129.631
Base-Backbone interact. energy: -0.088
local terms energy: -131.155329
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -25.809
flat angles C4'-P-C4' energy: -27.944
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -40.983
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -559.000753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.000753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.186642 (E_RNA)
where:
Base-Base interactions energy: -397.285
where: short stacking energy: -154.408
Base-Backbone interact. energy: -0.296
local terms energy: -162.112350
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -47.354
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -555.887909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.887909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.646546 (E_RNA)
where:
Base-Base interactions energy: -396.251
where: short stacking energy: -157.444
Base-Backbone interact. energy: -0.001
local terms energy: -160.395187
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -50.418
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -533.441674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.441674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.680993 (E_RNA)
where:
Base-Base interactions energy: -384.170
where: short stacking energy: -145.041
Base-Backbone interact. energy: -0.002
local terms energy: -149.508929
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -43.935
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -533.582495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.785396 (E_RNA)
where:
Base-Base interactions energy: -375.949
where: short stacking energy: -145.046
Base-Backbone interact. energy: -0.042
local terms energy: -157.793505
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -47.161
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -534.720775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.720775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.242975 (E_RNA)
where:
Base-Base interactions energy: -381.134
where: short stacking energy: -139.618
Base-Backbone interact. energy: -0.018
local terms energy: -154.090306
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -46.251
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -516.112273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.112273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.489665 (E_RNA)
where:
Base-Base interactions energy: -376.836
where: short stacking energy: -142.836
Base-Backbone interact. energy: -0.063
local terms energy: -139.590580
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -45.016
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: 7
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -516.342894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.342894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.223063 (E_RNA)
where:
Base-Base interactions energy: -374.264
where: short stacking energy: -146.115
Base-Backbone interact. energy: -0.004
local terms energy: -143.765447
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -22.386
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -44.725
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -491.623145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.623145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.986613 (E_RNA)
where:
Base-Base interactions energy: -361.794
where: short stacking energy: -134.751
Base-Backbone interact. energy: -0.054
local terms energy: -130.138470
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -19.804
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -42.909
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -497.205082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.205082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.318101 (E_RNA)
where:
Base-Base interactions energy: -365.574
where: short stacking energy: -137.926
Base-Backbone interact. energy: -0.121
local terms energy: -131.623646
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -13.889
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -44.245
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: 10, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -488.562844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.562844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.193265 (E_RNA)
where:
Base-Base interactions energy: -346.974
where: short stacking energy: -124.519
Base-Backbone interact. energy: 1.645
local terms energy: -143.944856
where:
bonds (distance) C4'-P energy: -23.014
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -17.031
tors. eta vs tors. theta energy: -43.283
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -568.632820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.632820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.207151 (E_RNA)
where:
Base-Base interactions energy: -401.020
where: short stacking energy: -157.314
Base-Backbone interact. energy: -0.124
local terms energy: -168.063462
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -50.601
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -537.021889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.021889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.623827 (E_RNA)
where:
Base-Base interactions energy: -379.815
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.002
local terms energy: -157.806804
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -27.527
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -47.353
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: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -535.383200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.383200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.213446 (E_RNA)
where:
Base-Base interactions energy: -382.945
where: short stacking energy: -149.159
Base-Backbone interact. energy: 0.062
local terms energy: -153.331153
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -31.588
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -45.313
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: 1
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -530.048709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.048709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.439789 (E_RNA)
where:
Base-Base interactions energy: -380.663
where: short stacking energy: -151.383
Base-Backbone interact. energy: -0.041
local terms energy: -149.735719
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -25.717
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -47.096
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -525.718435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.718435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.370452 (E_RNA)
where:
Base-Base interactions energy: -370.740
where: short stacking energy: -142.427
Base-Backbone interact. energy: 0.091
local terms energy: -155.721677
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -48.696
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: 442
Temperature: 1.150000
Total energy: -513.132097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.132097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.687219 (E_RNA)
where:
Base-Base interactions energy: -360.900
where: short stacking energy: -138.192
Base-Backbone interact. energy: -0.023
local terms energy: -152.764778
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -30.334
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -44.135
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: 7, replica: 7
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -520.064659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.111500 (E_RNA)
where:
Base-Base interactions energy: -377.258
where: short stacking energy: -146.600
Base-Backbone interact. energy: -0.332
local terms energy: -143.036307
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -43.717
Dist. restrs. and SS energy: 0.047 (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: 4
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -493.058607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.058607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.377946 (E_RNA)
where:
Base-Base interactions energy: -358.972
where: short stacking energy: -131.983
Base-Backbone interact. energy: -0.344
local terms energy: -134.062079
where:
bonds (distance) C4'-P energy: -21.549
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -42.240
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -504.772791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.772791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.457828 (E_RNA)
where:
Base-Base interactions energy: -362.153
where: short stacking energy: -137.236
Base-Backbone interact. energy: -0.105
local terms energy: -144.176573
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -460.299771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.341566 (E_RNA)
where:
Base-Base interactions energy: -326.093
where: short stacking energy: -123.184
Base-Backbone interact. energy: -0.373
local terms energy: -134.876045
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -13.598
tors. eta vs tors. theta energy: -40.425
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -561.840199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.840199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.295705 (E_RNA)
where:
Base-Base interactions energy: -394.163
where: short stacking energy: -156.089
Base-Backbone interact. energy: -0.316
local terms energy: -167.875166
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -32.537
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -49.233
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -542.713676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.713676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.933630 (E_RNA)
where:
Base-Base interactions energy: -385.833
where: short stacking energy: -146.109
Base-Backbone interact. energy: -0.035
local terms energy: -157.065894
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -44.019
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: 8
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -544.332701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.332701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.572819 (E_RNA)
where:
Base-Base interactions energy: -392.485
where: short stacking energy: -152.144
Base-Backbone interact. energy: -0.004
local terms energy: -152.084169
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -46.911
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: 1
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -536.946871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.946871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.609862 (E_RNA)
where:
Base-Base interactions energy: -384.079
where: short stacking energy: -152.005
Base-Backbone interact. energy: -0.002
local terms energy: -153.528380
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -48.256
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -527.195023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.195023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.516876 (E_RNA)
where:
Base-Base interactions energy: -369.426
where: short stacking energy: -142.000
Base-Backbone interact. energy: -0.131
local terms energy: -157.960643
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -45.699
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: 6, replica: 7
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -522.439017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.439017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.814877 (E_RNA)
where:
Base-Base interactions energy: -365.920
where: short stacking energy: -141.329
Base-Backbone interact. energy: -0.006
local terms energy: -156.888855
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -18.216
tors. eta vs tors. theta energy: -45.991
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: 9
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -509.486621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.486621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.189784 (E_RNA)
where:
Base-Base interactions energy: -364.921
where: short stacking energy: -141.135
Base-Backbone interact. energy: -0.001
local terms energy: -145.268070
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -44.851
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: 8, replica: 3
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -502.825007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.825007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.338827 (E_RNA)
where:
Base-Base interactions energy: -364.910
where: short stacking energy: -141.009
Base-Backbone interact. energy: -0.003
local terms energy: -138.441357
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -16.235
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -42.305
Dist. restrs. and SS energy: 0.514 (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: 4
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -483.892484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.892484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.022164 (E_RNA)
where:
Base-Base interactions energy: -360.574
where: short stacking energy: -132.051
Base-Backbone interact. energy: -0.103
local terms energy: -123.344991
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -21.853
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -39.333
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -484.202946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.202946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.131971 (E_RNA)
where:
Base-Base interactions energy: -346.463
where: short stacking energy: -132.312
Base-Backbone interact. energy: -0.110
local terms energy: -138.559016
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -25.411
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -42.021
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -563.618539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.618539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.999800 (E_RNA)
where:
Base-Base interactions energy: -394.550
where: short stacking energy: -149.991
Base-Backbone interact. energy: -0.001
local terms energy: -169.448678
where:
bonds (distance) C4'-P energy: -33.756
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -36.446
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -560.580971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.580971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.321916 (E_RNA)
where:
Base-Base interactions energy: -399.429
where: short stacking energy: -156.771
Base-Backbone interact. energy: -0.228
local terms energy: -161.665374
where:
bonds (distance) C4'-P energy: -25.168
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -50.034
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: 3, replica: 1
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -552.466917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.466917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.755811 (E_RNA)
where:
Base-Base interactions energy: -395.915
where: short stacking energy: -153.434
Base-Backbone interact. energy: -0.137
local terms energy: -156.704033
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -49.427
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: 8
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -536.004311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.468575 (E_RNA)
where:
Base-Base interactions energy: -380.637
where: short stacking energy: -147.830
Base-Backbone interact. energy: -0.147
local terms energy: -155.872356
where:
bonds (distance) C4'-P energy: -28.453
bonds (distance) P-C4' energy: -21.034
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -536.737533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.737533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.388550 (E_RNA)
where:
Base-Base interactions energy: -388.940
where: short stacking energy: -149.410
Base-Backbone interact. energy: -0.199
local terms energy: -148.249875
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -35.594
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -45.150
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -510.194644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.194644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.610892 (E_RNA)
where:
Base-Base interactions energy: -376.577
where: short stacking energy: -146.022
Base-Backbone interact. energy: -0.004
local terms energy: -134.029789
where:
bonds (distance) C4'-P energy: -20.920
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -44.917
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: 7, replica: 3
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -515.180315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.180315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.594838 (E_RNA)
where:
Base-Base interactions energy: -376.194
where: short stacking energy: -146.738
Base-Backbone interact. energy: -0.049
local terms energy: -139.351386
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -16.709
tors. eta vs tors. theta energy: -46.000
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -500.474706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.474706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.315968 (E_RNA)
where:
Base-Base interactions energy: -368.724
where: short stacking energy: -139.467
Base-Backbone interact. energy: -0.002
local terms energy: -132.589307
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -43.333
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: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -497.859792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.859792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.552668 (E_RNA)
where:
Base-Base interactions energy: -356.793
where: short stacking energy: -137.954
Base-Backbone interact. energy: -0.045
local terms energy: -141.714606
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -28.721
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -45.198
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: 10, replica: 4
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -461.338560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.338560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.308229 (E_RNA)
where:
Base-Base interactions energy: -343.074
where: short stacking energy: -128.023
Base-Backbone interact. energy: -0.587
local terms energy: -118.647233
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -12.616
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -42.150
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: 1, replica: 6
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -558.825935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.825935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.071037 (E_RNA)
where:
Base-Base interactions energy: -401.185
where: short stacking energy: -162.022
Base-Backbone interact. energy: -0.002
local terms energy: -157.883710
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -48.860
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -551.634189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.634189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.785175 (E_RNA)
where:
Base-Base interactions energy: -390.128
where: short stacking energy: -153.144
Base-Backbone interact. energy: -0.001
local terms energy: -161.655596
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -49.521
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -535.112964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.112964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.970783 (E_RNA)
where:
Base-Base interactions energy: -382.320
where: short stacking energy: -154.534
Base-Backbone interact. energy: -0.318
local terms energy: -153.842822
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -46.986
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -529.471070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.471070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.815798 (E_RNA)
where:
Base-Base interactions energy: -379.010
where: short stacking energy: -142.120
Base-Backbone interact. energy: -0.050
local terms energy: -150.755405
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -27.305
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -48.164
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: 8
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -523.452696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.452696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.937995 (E_RNA)
where:
Base-Base interactions energy: -380.136
where: short stacking energy: -143.799
Base-Backbone interact. energy: -0.045
local terms energy: -143.757049
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -22.424
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -518.380090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.380090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.787443 (E_RNA)
where:
Base-Base interactions energy: -374.604
where: short stacking energy: -143.524
Base-Backbone interact. energy: -0.002
local terms energy: -144.180719
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -20.102
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -17.457
tors. eta vs tors. theta energy: -47.191
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -511.201423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.201423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.299438 (E_RNA)
where:
Base-Base interactions energy: -382.073
where: short stacking energy: -144.009
Base-Backbone interact. energy: -0.068
local terms energy: -129.166005
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -21.689
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -15.917
tors. eta vs tors. theta energy: -45.045
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -494.985717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.985717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.167520 (E_RNA)
where:
Base-Base interactions energy: -365.635
where: short stacking energy: -142.188
Base-Backbone interact. energy: -0.398
local terms energy: -129.134051
where:
bonds (distance) C4'-P energy: -15.871
bonds (distance) P-C4' energy: -22.648
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -39.825
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -509.765471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.765471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.240707 (E_RNA)
where:
Base-Base interactions energy: -355.856
where: short stacking energy: -140.185
Base-Backbone interact. energy: -0.090
local terms energy: -154.295185
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -25.697
tors. eta vs tors. theta energy: -47.093
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: 10, replica: 4
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -488.319437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.319437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.074098 (E_RNA)
where:
Base-Base interactions energy: -362.939
where: short stacking energy: -137.488
Base-Backbone interact. energy: -0.019
local terms energy: -127.115904
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -44.505
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -556.387277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.387277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.063128 (E_RNA)
where:
Base-Base interactions energy: -396.467
where: short stacking energy: -155.331
Base-Backbone interact. energy: -0.428
local terms energy: -161.167663
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 1.676 (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: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -552.059343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.059343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.149577 (E_RNA)
where:
Base-Base interactions energy: -388.057
where: short stacking energy: -152.659
Base-Backbone interact. energy: -0.009
local terms energy: -166.083603
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -35.405
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -537.291725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.291725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.751579 (E_RNA)
where:
Base-Base interactions energy: -383.771
where: short stacking energy: -152.320
Base-Backbone interact. energy: 0.066
local terms energy: -154.046219
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -48.520
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -540.470334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.470334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.822321 (E_RNA)
where:
Base-Base interactions energy: -384.799
where: short stacking energy: -148.512
Base-Backbone interact. energy: -0.022
local terms energy: -156.282046
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -27.116
tors. eta vs tors. theta energy: -50.211
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -536.456993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.456993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.739311 (E_RNA)
where:
Base-Base interactions energy: -378.562
where: short stacking energy: -145.239
Base-Backbone interact. energy: -0.002
local terms energy: -158.175612
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -47.820
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: 446
Temperature: 1.150000
Total energy: -528.031466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.031466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.517685 (E_RNA)
where:
Base-Base interactions energy: -380.908
where: short stacking energy: -152.783
Base-Backbone interact. energy: -0.009
local terms energy: -149.583787
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -17.948
tors. eta vs tors. theta energy: -49.255
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -506.761716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.761716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.121007 (E_RNA)
where:
Base-Base interactions energy: -357.087
where: short stacking energy: -135.906
Base-Backbone interact. energy: -0.063
local terms energy: -149.971184
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -33.710
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -19.424
tors. eta vs tors. theta energy: -43.650
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: 8, replica: 10
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -501.670102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.670102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.093982 (E_RNA)
where:
Base-Base interactions energy: -364.706
where: short stacking energy: -148.361
Base-Backbone interact. energy: -0.133
local terms energy: -137.305934
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -44.050
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -495.179782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.179782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.714032 (E_RNA)
where:
Base-Base interactions energy: -358.189
where: short stacking energy: -143.101
Base-Backbone interact. energy: -0.012
local terms energy: -137.512719
where:
bonds (distance) C4'-P energy: -21.108
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -44.246
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: 9
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -490.691707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.691707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.895694 (E_RNA)
where:
Base-Base interactions energy: -355.809
where: short stacking energy: -132.729
Base-Backbone interact. energy: -0.041
local terms energy: -136.045318
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -25.978
flat angles P-C4'-P energy: -17.334
tors. eta vs tors. theta energy: -42.058
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -554.005607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.005607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.288098 (E_RNA)
where:
Base-Base interactions energy: -391.933
where: short stacking energy: -155.743
Base-Backbone interact. energy: -0.001
local terms energy: -162.353878
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -35.233
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -551.031733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.031733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.249723 (E_RNA)
where:
Base-Base interactions energy: -389.822
where: short stacking energy: -152.615
Base-Backbone interact. energy: -0.054
local terms energy: -161.373894
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -50.069
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: 7
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -539.088189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.088189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.401696 (E_RNA)
where:
Base-Base interactions energy: -391.229
where: short stacking energy: -151.227
Base-Backbone interact. energy: -0.001
local terms energy: -148.172013
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -46.425
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -541.418297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.418297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.572744 (E_RNA)
where:
Base-Base interactions energy: -390.087
where: short stacking energy: -151.683
Base-Backbone interact. energy: 0.727
local terms energy: -152.213013
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -46.683
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -528.025310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.025310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.414151 (E_RNA)
where:
Base-Base interactions energy: -374.286
where: short stacking energy: -145.244
Base-Backbone interact. energy: -0.243
local terms energy: -154.089410
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -524.904995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.904995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.110155 (E_RNA)
where:
Base-Base interactions energy: -372.783
where: short stacking energy: -148.332
Base-Backbone interact. energy: -0.001
local terms energy: -152.325947
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -49.371
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -509.458496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.458496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.937187 (E_RNA)
where:
Base-Base interactions energy: -363.749
where: short stacking energy: -140.368
Base-Backbone interact. energy: -0.304
local terms energy: -146.199764
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -24.219
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -508.976791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.976791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.454433 (E_RNA)
where:
Base-Base interactions energy: -364.131
where: short stacking energy: -136.141
Base-Backbone interact. energy: -0.201
local terms energy: -145.123054
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -46.216
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -494.252675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.252675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.520941 (E_RNA)
where:
Base-Base interactions energy: -348.595
where: short stacking energy: -130.054
Base-Backbone interact. energy: -0.441
local terms energy: -145.510236
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -38.955
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -491.388869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.388869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.020028 (E_RNA)
where:
Base-Base interactions energy: -350.255
where: short stacking energy: -131.543
Base-Backbone interact. energy: -0.255
local terms energy: -141.510456
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -43.108
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -553.238871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.238871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.439375 (E_RNA)
where:
Base-Base interactions energy: -388.167
where: short stacking energy: -152.875
Base-Backbone interact. energy: -0.218
local terms energy: -165.054921
where:
bonds (distance) C4'-P energy: -31.815
bonds (distance) P-C4' energy: -31.796
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -44.389
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -543.444208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.580247 (E_RNA)
where:
Base-Base interactions energy: -386.477
where: short stacking energy: -155.770
Base-Backbone interact. energy: -0.011
local terms energy: -157.091970
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -45.110
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -547.593613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.593613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.977134 (E_RNA)
where:
Base-Base interactions energy: -387.800
where: short stacking energy: -153.612
Base-Backbone interact. energy: -0.122
local terms energy: -160.502388
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -49.652
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -534.592023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.592023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.782126 (E_RNA)
where:
Base-Base interactions energy: -385.196
where: short stacking energy: -153.641
Base-Backbone interact. energy: -0.005
local terms energy: -149.581302
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -49.163
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -533.020620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.020620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.729249 (E_RNA)
where:
Base-Base interactions energy: -382.821
where: short stacking energy: -147.312
Base-Backbone interact. energy: -0.003
local terms energy: -150.905437
where:
bonds (distance) C4'-P energy: -24.591
bonds (distance) P-C4' energy: -24.128
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -46.697
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -531.388624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.388624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.723505 (E_RNA)
where:
Base-Base interactions energy: -378.379
where: short stacking energy: -146.169
Base-Backbone interact. energy: -0.004
local terms energy: -153.340412
where:
bonds (distance) C4'-P energy: -21.951
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -46.960
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -513.126849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.126849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.174993 (E_RNA)
where:
Base-Base interactions energy: -369.903
where: short stacking energy: -141.380
Base-Backbone interact. energy: -0.179
local terms energy: -143.093465
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -23.495
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -45.058
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: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -493.874441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.874441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.674818 (E_RNA)
where:
Base-Base interactions energy: -358.961
where: short stacking energy: -142.797
Base-Backbone interact. energy: -0.509
local terms energy: -135.599310
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -40.985
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -488.148866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.148866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.727312 (E_RNA)
where:
Base-Base interactions energy: -358.726
where: short stacking energy: -143.792
Base-Backbone interact. energy: -0.100
local terms energy: -129.901421
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -476.648688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.648688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.931771 (E_RNA)
where:
Base-Base interactions energy: -345.141
where: short stacking energy: -126.555
Base-Backbone interact. energy: -0.000
local terms energy: -131.789830
where:
bonds (distance) C4'-P energy: -19.689
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -15.333
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -551.414005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.981046 (E_RNA)
where:
Base-Base interactions energy: -399.767
where: short stacking energy: -153.530
Base-Backbone interact. energy: -0.004
local terms energy: -152.209737
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -28.652
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -48.810
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: 7
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -550.983777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.983777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.150811 (E_RNA)
where:
Base-Base interactions energy: -391.421
where: short stacking energy: -152.579
Base-Backbone interact. energy: -0.001
local terms energy: -159.729348
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -22.530
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -25.962
tors. eta vs tors. theta energy: -48.488
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -544.210671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.210671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.280273 (E_RNA)
where:
Base-Base interactions energy: -391.458
where: short stacking energy: -154.254
Base-Backbone interact. energy: -0.001
local terms energy: -152.820799
where:
bonds (distance) C4'-P energy: -22.756
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -49.776
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: 2
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -530.981013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.981013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.509479 (E_RNA)
where:
Base-Base interactions energy: -392.757
where: short stacking energy: -152.812
Base-Backbone interact. energy: -0.594
local terms energy: -139.173540
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -20.307
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -46.975
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -530.167085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.167085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.446189 (E_RNA)
where:
Base-Base interactions energy: -381.604
where: short stacking energy: -149.099
Base-Backbone interact. energy: -0.013
local terms energy: -150.960570
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -30.474
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -518.316190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.316190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.363241 (E_RNA)
where:
Base-Base interactions energy: -375.029
where: short stacking energy: -141.020
Base-Backbone interact. energy: -0.007
local terms energy: -143.326856
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -44.148
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -516.155177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.155177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.300276 (E_RNA)
where:
Base-Base interactions energy: -376.635
where: short stacking energy: -145.148
Base-Backbone interact. energy: -0.004
local terms energy: -139.661885
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -45.100
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: 8, replica: 8
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -491.183353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.183353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.363734 (E_RNA)
where:
Base-Base interactions energy: -360.680
where: short stacking energy: -140.558
Base-Backbone interact. energy: -0.153
local terms energy: -132.394539
where:
bonds (distance) C4'-P energy: -24.217
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -23.917
flat angles P-C4'-P energy: -7.925
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -496.927573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.927573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.144043 (E_RNA)
where:
Base-Base interactions energy: -356.516
where: short stacking energy: -130.670
Base-Backbone interact. energy: -0.064
local terms energy: -141.564510
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -31.808
flat angles C4'-P-C4' energy: -25.940
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -39.787
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: 10, replica: 10
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -479.993034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.910034 (E_RNA)
where:
Base-Base interactions energy: -339.864
where: short stacking energy: -127.277
Base-Backbone interact. energy: -0.002
local terms energy: -141.425831
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -565.715114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.715114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.805826 (E_RNA)
where:
Base-Base interactions energy: -407.142
where: short stacking energy: -163.743
Base-Backbone interact. energy: -0.001
local terms energy: -158.662772
where:
bonds (distance) C4'-P energy: -22.142
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -26.894
tors. eta vs tors. theta energy: -50.039
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: 7
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -551.346012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.346012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.521028 (E_RNA)
where:
Base-Base interactions energy: -386.187
where: short stacking energy: -157.628
Base-Backbone interact. energy: -0.001
local terms energy: -165.842653
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: -48.753
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -538.169953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.410662 (E_RNA)
where:
Base-Base interactions energy: -385.395
where: short stacking energy: -147.421
Base-Backbone interact. energy: -0.052
local terms energy: -153.964130
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -31.095
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -536.255224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.255224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.753428 (E_RNA)
where:
Base-Base interactions energy: -391.678
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.009
local terms energy: -146.065904
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -46.974
Dist. restrs. and SS energy: 1.498 (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: 3
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -537.616323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.616323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.637754 (E_RNA)
where:
Base-Base interactions energy: -378.062
where: short stacking energy: -151.081
Base-Backbone interact. energy: -0.007
local terms energy: -161.030411
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -49.215
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -535.157494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.157494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.486013 (E_RNA)
where:
Base-Base interactions energy: -382.144
where: short stacking energy: -145.697
Base-Backbone interact. energy: -0.002
local terms energy: -153.339578
where:
bonds (distance) C4'-P energy: -29.577
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -43.864
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -507.973827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.973827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.740268 (E_RNA)
where:
Base-Base interactions energy: -367.045
where: short stacking energy: -135.497
Base-Backbone interact. energy: -0.004
local terms energy: -141.691441
where:
bonds (distance) C4'-P energy: -20.575
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -42.248
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -500.543391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.543391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.298489 (E_RNA)
where:
Base-Base interactions energy: -362.344
where: short stacking energy: -141.196
Base-Backbone interact. energy: -0.002
local terms energy: -140.818498
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -43.021
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -500.322344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.798550 (E_RNA)
where:
Base-Base interactions energy: -366.291
where: short stacking energy: -140.446
Base-Backbone interact. energy: -0.005
local terms energy: -134.502199
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -44.516
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -481.477062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.477062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.116622 (E_RNA)
where:
Base-Base interactions energy: -355.718
where: short stacking energy: -130.386
Base-Backbone interact. energy: -0.135
local terms energy: -126.263582
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -22.580
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -41.544
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: 1
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -557.961880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.961880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.100948 (E_RNA)
where:
Base-Base interactions energy: -396.946
where: short stacking energy: -151.610
Base-Backbone interact. energy: -0.006
local terms energy: -161.149532
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -48.918
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -555.531704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.531704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.141548 (E_RNA)
where:
Base-Base interactions energy: -391.046
where: short stacking energy: -151.490
Base-Backbone interact. energy: -0.002
local terms energy: -165.947398
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -27.844
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -534.125969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.125969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.082249 (E_RNA)
where:
Base-Base interactions energy: -376.407
where: short stacking energy: -145.551
Base-Backbone interact. energy: 0.450
local terms energy: -159.125852
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -545.575646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.575646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.740829 (E_RNA)
where:
Base-Base interactions energy: -390.997
where: short stacking energy: -151.248
Base-Backbone interact. energy: -0.041
local terms energy: -155.653448
where:
bonds (distance) C4'-P energy: -20.021
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -524.428029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.428029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.765703 (E_RNA)
where:
Base-Base interactions energy: -374.654
where: short stacking energy: -148.381
Base-Backbone interact. energy: -0.002
local terms energy: -150.109650
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -24.221
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -43.075
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: 8
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -522.832830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.832830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.563712 (E_RNA)
where:
Base-Base interactions energy: -373.372
where: short stacking energy: -147.965
Base-Backbone interact. energy: -0.006
local terms energy: -150.186085
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -19.987
tors. eta vs tors. theta energy: -48.275
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -505.096760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.096760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.314350 (E_RNA)
where:
Base-Base interactions energy: -360.751
where: short stacking energy: -137.701
Base-Backbone interact. energy: -0.066
local terms energy: -144.497654
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -40.001
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -503.480371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.480371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.877334 (E_RNA)
where:
Base-Base interactions energy: -368.984
where: short stacking energy: -145.111
Base-Backbone interact. energy: 0.105
local terms energy: -134.998019
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -42.287
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -479.667904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.667904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.947268 (E_RNA)
where:
Base-Base interactions energy: -347.720
where: short stacking energy: -129.347
Base-Backbone interact. energy: -0.141
local terms energy: -132.086132
where:
bonds (distance) C4'-P energy: -13.177
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -26.813
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -43.060
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -487.549176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.549176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.711622 (E_RNA)
where:
Base-Base interactions energy: -359.488
where: short stacking energy: -140.527
Base-Backbone interact. energy: -0.179
local terms energy: -128.043844
where:
bonds (distance) C4'-P energy: -15.350
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -44.759
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -555.870580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.870580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.947088 (E_RNA)
where:
Base-Base interactions energy: -395.593
where: short stacking energy: -151.694
Base-Backbone interact. energy: -0.059
local terms energy: -161.295872
where:
bonds (distance) C4'-P energy: -32.864
bonds (distance) P-C4' energy: -27.958
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -556.851986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.986983 (E_RNA)
where:
Base-Base interactions energy: -395.696
where: short stacking energy: -152.898
Base-Backbone interact. energy: -0.000
local terms energy: -161.339079
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -50.886
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -546.951485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.951485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.596758 (E_RNA)
where:
Base-Base interactions energy: -386.255
where: short stacking energy: -149.071
Base-Backbone interact. energy: -0.002
local terms energy: -161.340204
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -47.592
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: 4, replica: 2
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -527.504471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.504471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.803879 (E_RNA)
where:
Base-Base interactions energy: -377.948
where: short stacking energy: -145.926
Base-Backbone interact. energy: 0.466
local terms energy: -150.322046
where:
bonds (distance) C4'-P energy: -28.984
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -44.521
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: 8
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -542.838957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.838957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.276752 (E_RNA)
where:
Base-Base interactions energy: -391.685
where: short stacking energy: -156.361
Base-Backbone interact. energy: -0.006
local terms energy: -151.586038
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -520.193967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.193967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.125187 (E_RNA)
where:
Base-Base interactions energy: -378.160
where: short stacking energy: -147.517
Base-Backbone interact. energy: 1.178
local terms energy: -144.142946
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -27.210
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -510.821091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.821091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.144859 (E_RNA)
where:
Base-Base interactions energy: -372.741
where: short stacking energy: -140.268
Base-Backbone interact. energy: -0.011
local terms energy: -140.451657
where:
bonds (distance) C4'-P energy: -13.747
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -28.099
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -497.185636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.185636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.616436 (E_RNA)
where:
Base-Base interactions energy: -355.829
where: short stacking energy: -135.335
Base-Backbone interact. energy: -0.276
local terms energy: -141.511501
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -26.107
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -43.961
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -495.889171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.889171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.074829 (E_RNA)
where:
Base-Base interactions energy: -362.403
where: short stacking energy: -138.100
Base-Backbone interact. energy: 0.069
local terms energy: -133.740224
where:
bonds (distance) C4'-P energy: -21.128
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -459.773657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.773657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.180562 (E_RNA)
where:
Base-Base interactions energy: -340.125
where: short stacking energy: -125.449
Base-Backbone interact. energy: -0.009
local terms energy: -120.465726
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -40.037
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -562.083949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.083949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.270863 (E_RNA)
where:
Base-Base interactions energy: -394.052
where: short stacking energy: -158.568
Base-Backbone interact. energy: -0.002
local terms energy: -168.216638
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -26.996
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -568.714554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.714554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.126996 (E_RNA)
where:
Base-Base interactions energy: -401.943
where: short stacking energy: -162.534
Base-Backbone interact. energy: -0.000
local terms energy: -167.183721
where:
bonds (distance) C4'-P energy: -30.677
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -48.987
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: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -548.401078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.401078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.190341 (E_RNA)
where:
Base-Base interactions energy: -389.362
where: short stacking energy: -151.703
Base-Backbone interact. energy: -0.002
local terms energy: -159.957304
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -46.786
Dist. restrs. and SS energy: 0.789 (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: 8
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -540.643520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.643520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.861061 (E_RNA)
where:
Base-Base interactions energy: -382.442
where: short stacking energy: -150.402
Base-Backbone interact. energy: -0.007
local terms energy: -158.913418
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -27.314
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -536.456210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.666486 (E_RNA)
where:
Base-Base interactions energy: -388.872
where: short stacking energy: -149.986
Base-Backbone interact. energy: -0.007
local terms energy: -147.787041
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -47.575
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: 5
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -515.725887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.725887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.966709 (E_RNA)
where:
Base-Base interactions energy: -376.947
where: short stacking energy: -150.193
Base-Backbone interact. energy: -0.003
local terms energy: -139.016667
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -509.913588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.913588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.144832 (E_RNA)
where:
Base-Base interactions energy: -369.355
where: short stacking energy: -143.254
Base-Backbone interact. energy: -0.009
local terms energy: -140.780287
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -28.902
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -494.358517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.358517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.552273 (E_RNA)
where:
Base-Base interactions energy: -360.836
where: short stacking energy: -140.140
Base-Backbone interact. energy: -0.142
local terms energy: -133.575083
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -42.293
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -496.264790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.264790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.500355 (E_RNA)
where:
Base-Base interactions energy: -354.085
where: short stacking energy: -134.304
Base-Backbone interact. energy: -0.016
local terms energy: -142.399572
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -493.695289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.695289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.983046 (E_RNA)
where:
Base-Base interactions energy: -354.602
where: short stacking energy: -138.132
Base-Backbone interact. energy: -0.275
local terms energy: -139.106589
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -561.448299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.448299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.293654 (E_RNA)
where:
Base-Base interactions energy: -411.056
where: short stacking energy: -163.392
Base-Backbone interact. energy: -0.002
local terms energy: -151.236211
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -50.395
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: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -551.588401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.588401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.784620 (E_RNA)
where:
Base-Base interactions energy: -391.496
where: short stacking energy: -150.523
Base-Backbone interact. energy: -0.030
local terms energy: -160.258800
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -31.691
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -48.717
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: 3
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -548.918243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.918243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.155167 (E_RNA)
where:
Base-Base interactions energy: -400.646
where: short stacking energy: -159.439
Base-Backbone interact. energy: -0.169
local terms energy: -148.340192
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -46.078
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -528.387350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.387350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.575922 (E_RNA)
where:
Base-Base interactions energy: -382.063
where: short stacking energy: -149.081
Base-Backbone interact. energy: -0.002
local terms energy: -146.511155
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -28.168
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: -47.334
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -523.759518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.759518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.045586 (E_RNA)
where:
Base-Base interactions energy: -369.813
where: short stacking energy: -148.208
Base-Backbone interact. energy: -0.037
local terms energy: -154.196257
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -25.916
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -48.154
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: 2
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -527.882415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.882415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.447291 (E_RNA)
where:
Base-Base interactions energy: -383.456
where: short stacking energy: -146.123
Base-Backbone interact. energy: -0.127
local terms energy: -144.957758
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -29.179
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -43.030
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -514.461363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.461363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.024223 (E_RNA)
where:
Base-Base interactions energy: -367.097
where: short stacking energy: -143.121
Base-Backbone interact. energy: -0.005
local terms energy: -147.922741
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -45.731
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -513.457812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.457812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.038339 (E_RNA)
where:
Base-Base interactions energy: -374.047
where: short stacking energy: -149.378
Base-Backbone interact. energy: -0.042
local terms energy: -139.950029
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -47.884
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -486.346830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.346830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.861675 (E_RNA)
where:
Base-Base interactions energy: -341.086
where: short stacking energy: -133.190
Base-Backbone interact. energy: -0.399
local terms energy: -145.377065
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -495.582271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.582271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.800719 (E_RNA)
where:
Base-Base interactions energy: -362.842
where: short stacking energy: -137.792
Base-Backbone interact. energy: -0.001
local terms energy: -132.957425
where:
bonds (distance) C4'-P energy: -15.090
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -46.550
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: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -567.109324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.425214 (E_RNA)
where:
Base-Base interactions energy: -398.066
where: short stacking energy: -151.500
Base-Backbone interact. energy: -0.208
local terms energy: -169.150383
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -26.715
tors. eta vs tors. theta energy: -50.589
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -549.313441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.586337 (E_RNA)
where:
Base-Base interactions energy: -400.015
where: short stacking energy: -157.648
Base-Backbone interact. energy: -0.005
local terms energy: -149.566615
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -32.897
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -47.411
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -542.479162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.479162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.874985 (E_RNA)
where:
Base-Base interactions energy: -388.697
where: short stacking energy: -152.012
Base-Backbone interact. energy: -0.269
local terms energy: -153.909575
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -49.096
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -532.177297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.177297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.564537 (E_RNA)
where:
Base-Base interactions energy: -374.606
where: short stacking energy: -145.843
Base-Backbone interact. energy: -0.073
local terms energy: -157.925023
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -45.598
Dist. restrs. and SS energy: 0.387 (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: 8
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -512.458016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.458016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.074466 (E_RNA)
where:
Base-Base interactions energy: -371.498
where: short stacking energy: -138.151
Base-Backbone interact. energy: -0.064
local terms energy: -141.512304
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -43.505
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -521.905057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.905057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.339295 (E_RNA)
where:
Base-Base interactions energy: -371.167
where: short stacking energy: -143.033
Base-Backbone interact. energy: -0.038
local terms energy: -151.135112
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -48.897
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -524.508917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.508917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.835599 (E_RNA)
where:
Base-Base interactions energy: -381.972
where: short stacking energy: -145.070
Base-Backbone interact. energy: -0.006
local terms energy: -142.857667
where:
bonds (distance) C4'-P energy: -24.607
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -44.499
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: 10
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -519.115054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.115054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.457387 (E_RNA)
where:
Base-Base interactions energy: -371.877
where: short stacking energy: -147.874
Base-Backbone interact. energy: -0.006
local terms energy: -147.574669
where:
bonds (distance) C4'-P energy: -22.218
bonds (distance) P-C4' energy: -22.101
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -44.598
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: 6
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -492.216065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.216065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.801309 (E_RNA)
where:
Base-Base interactions energy: -358.216
where: short stacking energy: -140.043
Base-Backbone interact. energy: -0.105
local terms energy: -134.754100
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -44.497
Dist. restrs. and SS energy: 0.585 (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: 4
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -488.733425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.733425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.034697 (E_RNA)
where:
Base-Base interactions energy: -344.113
where: short stacking energy: -127.032
Base-Backbone interact. energy: -0.342
local terms energy: -144.578807
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -23.691
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -568.490267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.490267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.598763 (E_RNA)
where:
Base-Base interactions energy: -400.955
where: short stacking energy: -153.211
Base-Backbone interact. energy: -0.003
local terms energy: -167.640199
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -554.281122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.281122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.460237 (E_RNA)
where:
Base-Base interactions energy: -398.629
where: short stacking energy: -159.450
Base-Backbone interact. energy: -0.013
local terms energy: -155.818985
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -547.046365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.046365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.443696 (E_RNA)
where:
Base-Base interactions energy: -388.050
where: short stacking energy: -149.777
Base-Backbone interact. energy: -0.011
local terms energy: -160.050091
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -540.259128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.259128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.623140 (E_RNA)
where:
Base-Base interactions energy: -381.431
where: short stacking energy: -152.368
Base-Backbone interact. energy: -0.006
local terms energy: -159.186142
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -29.768
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -523.993462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.993462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.355423 (E_RNA)
where:
Base-Base interactions energy: -376.933
where: short stacking energy: -141.739
Base-Backbone interact. energy: -0.011
local terms energy: -147.411536
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -43.237
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: 9
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -511.426100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.426100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.717865 (E_RNA)
where:
Base-Base interactions energy: -376.843
where: short stacking energy: -148.861
Base-Backbone interact. energy: -0.066
local terms energy: -134.809001
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -24.495
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: -44.837
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: 7, replica: 10
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -504.359189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.359189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.624192 (E_RNA)
where:
Base-Base interactions energy: -359.206
where: short stacking energy: -139.160
Base-Backbone interact. energy: -0.002
local terms energy: -146.415509
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -42.773
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: 8, replica: 2
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -492.683962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.724782 (E_RNA)
where:
Base-Base interactions energy: -357.764
where: short stacking energy: -136.685
Base-Backbone interact. energy: -0.201
local terms energy: -136.759775
where:
bonds (distance) C4'-P energy: -21.324
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -43.301
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -501.391182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.391182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.736402 (E_RNA)
where:
Base-Base interactions energy: -374.231
where: short stacking energy: -139.326
Base-Backbone interact. energy: -0.010
local terms energy: -127.495339
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -11.984
flat angles C4'-P-C4' energy: -30.158
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -46.319
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: 6
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -491.970275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.970275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.095710 (E_RNA)
where:
Base-Base interactions energy: -355.319
where: short stacking energy: -132.427
Base-Backbone interact. energy: -0.003
local terms energy: -137.095873
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -18.962
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -45.319
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -562.127258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.127258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.785617 (E_RNA)
where:
Base-Base interactions energy: -393.577
where: short stacking energy: -154.169
Base-Backbone interact. energy: -0.281
local terms energy: -168.928274
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -32.423
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -28.937
tors. eta vs tors. theta energy: -49.740
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: 2, replica: 7
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -543.164299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.164299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.466673 (E_RNA)
where:
Base-Base interactions energy: -393.636
where: short stacking energy: -161.252
Base-Backbone interact. energy: -0.033
local terms energy: -150.266015
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -50.199
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -548.006693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.182638 (E_RNA)
where:
Base-Base interactions energy: -392.215
where: short stacking energy: -151.301
Base-Backbone interact. energy: -0.001
local terms energy: -156.094725
where:
bonds (distance) C4'-P energy: -22.272
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -528.910773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.910773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.307126 (E_RNA)
where:
Base-Base interactions energy: -379.199
where: short stacking energy: -148.911
Base-Backbone interact. energy: -0.025
local terms energy: -150.083286
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -25.198
flat angles P-C4'-P energy: -23.944
tors. eta vs tors. theta energy: -44.532
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: 457
Temperature: 1.100000
Total energy: -536.288602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.805138 (E_RNA)
where:
Base-Base interactions energy: -377.169
where: short stacking energy: -144.148
Base-Backbone interact. energy: -0.010
local terms energy: -159.903762
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -25.923
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -47.395
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -508.850401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.850401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.132147 (E_RNA)
where:
Base-Base interactions energy: -356.987
where: short stacking energy: -136.573
Base-Backbone interact. energy: -0.107
local terms energy: -152.037972
where:
bonds (distance) C4'-P energy: -22.475
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -43.044
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: 9
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -510.204472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.204472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.477126 (E_RNA)
where:
Base-Base interactions energy: -362.705
where: short stacking energy: -137.753
Base-Backbone interact. energy: -0.046
local terms energy: -147.726161
where:
bonds (distance) C4'-P energy: -33.136
bonds (distance) P-C4' energy: -19.354
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -43.956
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -515.135463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.135463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.653825 (E_RNA)
where:
Base-Base interactions energy: -366.211
where: short stacking energy: -142.412
Base-Backbone interact. energy: -0.235
local terms energy: -149.208767
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -17.942
tors. eta vs tors. theta energy: -49.130
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: 2
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -483.084976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.084976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.424752 (E_RNA)
where:
Base-Base interactions energy: -357.968
where: short stacking energy: -133.209
Base-Backbone interact. energy: -0.257
local terms energy: -125.630291
where:
bonds (distance) C4'-P energy: -11.046
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -43.408
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -480.993646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.993646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.456443 (E_RNA)
where:
Base-Base interactions energy: -355.226
where: short stacking energy: -134.833
Base-Backbone interact. energy: -0.015
local terms energy: -128.612986
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -15.190
tors. eta vs tors. theta energy: -44.601
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -561.321459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.321459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.544138 (E_RNA)
where:
Base-Base interactions energy: -394.181
where: short stacking energy: -156.594
Base-Backbone interact. energy: -0.320
local terms energy: -167.043148
where:
bonds (distance) C4'-P energy: -27.923
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -27.652
tors. eta vs tors. theta energy: -47.646
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: 3
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -548.129305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.129305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.380553 (E_RNA)
where:
Base-Base interactions energy: -389.867
where: short stacking energy: -151.903
Base-Backbone interact. energy: -0.002
local terms energy: -158.512310
where:
bonds (distance) C4'-P energy: -23.658
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -46.686
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -545.948288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.948288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.155788 (E_RNA)
where:
Base-Base interactions energy: -382.547
where: short stacking energy: -151.932
Base-Backbone interact. energy: -0.011
local terms energy: -163.596997
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -527.082209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.082209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.414014 (E_RNA)
where:
Base-Base interactions energy: -383.089
where: short stacking energy: -141.588
Base-Backbone interact. energy: -0.776
local terms energy: -143.548099
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -534.337572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.337572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.580237 (E_RNA)
where:
Base-Base interactions energy: -381.312
where: short stacking energy: -150.355
Base-Backbone interact. energy: -0.563
local terms energy: -152.707197
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -516.264435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.264435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.808247 (E_RNA)
where:
Base-Base interactions energy: -370.301
where: short stacking energy: -144.807
Base-Backbone interact. energy: -0.093
local terms energy: -146.476682
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -42.306
Dist. restrs. and SS energy: 0.544 (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: 4
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -517.638783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.638783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.801631 (E_RNA)
where:
Base-Base interactions energy: -375.673
where: short stacking energy: -151.353
Base-Backbone interact. energy: -0.034
local terms energy: -142.094569
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -21.444
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -505.204681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.204681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.623710 (E_RNA)
where:
Base-Base interactions energy: -359.288
where: short stacking energy: -133.580
Base-Backbone interact. energy: 0.439
local terms energy: -148.227797
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -25.994
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -44.822
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -502.475885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.475885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.129785 (E_RNA)
where:
Base-Base interactions energy: -370.138
where: short stacking energy: -142.014
Base-Backbone interact. energy: -0.104
local terms energy: -132.888122
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -24.591
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -44.539
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -477.516139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.516139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.891387 (E_RNA)
where:
Base-Base interactions energy: -349.172
where: short stacking energy: -130.989
Base-Backbone interact. energy: 1.159
local terms energy: -129.879024
where:
bonds (distance) C4'-P energy: -17.172
bonds (distance) P-C4' energy: -20.680
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -41.145
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -562.187477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.187477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.612100 (E_RNA)
where:
Base-Base interactions energy: -401.379
where: short stacking energy: -154.428
Base-Backbone interact. energy: -0.028
local terms energy: -161.204621
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -23.386
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -50.660
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: 1
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -560.747627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.747627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.274033 (E_RNA)
where:
Base-Base interactions energy: -403.245
where: short stacking energy: -152.927
Base-Backbone interact. energy: -0.009
local terms energy: -158.020587
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -48.557
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: 3
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -553.754877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.754877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.011938 (E_RNA)
where:
Base-Base interactions energy: -389.021
where: short stacking energy: -149.561
Base-Backbone interact. energy: -0.018
local terms energy: -166.209629
where:
bonds (distance) C4'-P energy: -31.671
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -540.361786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.361786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.130407 (E_RNA)
where:
Base-Base interactions energy: -391.829
where: short stacking energy: -155.255
Base-Backbone interact. energy: -0.003
local terms energy: -149.297906
where:
bonds (distance) C4'-P energy: -24.018
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -47.211
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: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -521.255945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.255945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.507368 (E_RNA)
where:
Base-Base interactions energy: -382.361
where: short stacking energy: -143.454
Base-Backbone interact. energy: -0.409
local terms energy: -141.157718
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -17.167
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -511.340125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.340125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.807219 (E_RNA)
where:
Base-Base interactions energy: -373.320
where: short stacking energy: -142.152
Base-Backbone interact. energy: -0.012
local terms energy: -138.474699
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -521.978901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.978901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.772551 (E_RNA)
where:
Base-Base interactions energy: -385.312
where: short stacking energy: -153.228
Base-Backbone interact. energy: -0.019
local terms energy: -137.490952
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -48.157
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -515.058594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.058594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.218510 (E_RNA)
where:
Base-Base interactions energy: -369.882
where: short stacking energy: -137.931
Base-Backbone interact. energy: -0.286
local terms energy: -145.050965
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -43.770
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -489.320476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.320476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.577628 (E_RNA)
where:
Base-Base interactions energy: -360.573
where: short stacking energy: -129.650
Base-Backbone interact. energy: -0.349
local terms energy: -128.655294
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -40.304
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: 10, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -489.510292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.510292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.840253 (E_RNA)
where:
Base-Base interactions energy: -349.898
where: short stacking energy: -128.707
Base-Backbone interact. energy: -0.005
local terms energy: -139.937272
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -24.597
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -42.590
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: 1, replica: 7
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -556.722984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.722984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.190383 (E_RNA)
where:
Base-Base interactions energy: -393.863
where: short stacking energy: -158.250
Base-Backbone interact. energy: -0.003
local terms energy: -163.324523
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -51.769
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -550.233355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.233355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.169774 (E_RNA)
where:
Base-Base interactions energy: -389.002
where: short stacking energy: -149.421
Base-Backbone interact. energy: -0.009
local terms energy: -162.158522
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -47.098
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: 3, replica: 10
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -536.632830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.632830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.935969 (E_RNA)
where:
Base-Base interactions energy: -387.466
where: short stacking energy: -152.885
Base-Backbone interact. energy: -0.005
local terms energy: -149.464528
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -19.795
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -47.853
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -538.874098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.874098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.196026 (E_RNA)
where:
Base-Base interactions energy: -380.742
where: short stacking energy: -147.902
Base-Backbone interact. energy: -0.001
local terms energy: -159.087133
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -31.872
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -535.793366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.793366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.911179 (E_RNA)
where:
Base-Base interactions energy: -378.921
where: short stacking energy: -144.487
Base-Backbone interact. energy: -0.120
local terms energy: -156.870891
where:
bonds (distance) C4'-P energy: -28.730
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -46.346
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: 8
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -498.561270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.561270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.978204 (E_RNA)
where:
Base-Base interactions energy: -359.631
where: short stacking energy: -136.200
Base-Backbone interact. energy: -0.075
local terms energy: -139.271668
where:
bonds (distance) C4'-P energy: -20.243
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -43.533
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -516.920156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.920156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.289611 (E_RNA)
where:
Base-Base interactions energy: -368.076
where: short stacking energy: -144.043
Base-Backbone interact. energy: -0.146
local terms energy: -150.185518
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -47.067
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -516.917541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.917541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.760557 (E_RNA)
where:
Base-Base interactions energy: -369.729
where: short stacking energy: -143.746
Base-Backbone interact. energy: -0.005
local terms energy: -148.459416
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -46.738
Dist. restrs. and SS energy: 0.843 (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: 9
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -490.870027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.870027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.640406 (E_RNA)
where:
Base-Base interactions energy: -363.543
where: short stacking energy: -138.291
Base-Backbone interact. energy: 1.362
local terms energy: -129.459020
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -15.046
flat angles C4'-P-C4' energy: -24.719
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -44.996
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: 10, replica: 2
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -497.094932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.094932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.702638 (E_RNA)
where:
Base-Base interactions energy: -372.220
where: short stacking energy: -131.678
Base-Backbone interact. energy: -0.145
local terms energy: -126.337631
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -16.192
tors. eta vs tors. theta energy: -43.746
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -558.615814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.615814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.979604 (E_RNA)
where:
Base-Base interactions energy: -396.815
where: short stacking energy: -155.849
Base-Backbone interact. energy: -0.024
local terms energy: -162.140568
where:
bonds (distance) C4'-P energy: -31.046
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -47.532
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -551.591160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.591160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.823176 (E_RNA)
where:
Base-Base interactions energy: -396.960
where: short stacking energy: -152.166
Base-Backbone interact. energy: -0.001
local terms energy: -155.405932
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -24.013
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -541.974958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.974958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.695843 (E_RNA)
where:
Base-Base interactions energy: -388.023
where: short stacking energy: -156.084
Base-Backbone interact. energy: -0.004
local terms energy: -154.669517
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -46.383
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: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -526.246193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.246193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.454828 (E_RNA)
where:
Base-Base interactions energy: -378.598
where: short stacking energy: -143.161
Base-Backbone interact. energy: -0.349
local terms energy: -147.507622
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -47.204
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -532.636034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.934107 (E_RNA)
where:
Base-Base interactions energy: -375.921
where: short stacking energy: -142.553
Base-Backbone interact. energy: -0.657
local terms energy: -157.076752
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -19.353
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -26.662
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -523.053122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.053122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.407145 (E_RNA)
where:
Base-Base interactions energy: -374.649
where: short stacking energy: -145.672
Base-Backbone interact. energy: -0.002
local terms energy: -148.756089
where:
bonds (distance) C4'-P energy: -26.734
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -44.424
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -518.341359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.341359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.226291 (E_RNA)
where:
Base-Base interactions energy: -370.715
where: short stacking energy: -140.643
Base-Backbone interact. energy: -1.023
local terms energy: -147.974999
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -46.169
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -499.402400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.402400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.896687 (E_RNA)
where:
Base-Base interactions energy: -362.659
where: short stacking energy: -144.582
Base-Backbone interact. energy: -0.767
local terms energy: -136.736464
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -40.830
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -492.798366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.798366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.093857 (E_RNA)
where:
Base-Base interactions energy: -354.879
where: short stacking energy: -128.891
Base-Backbone interact. energy: -0.024
local terms energy: -138.779107
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -23.634
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -44.527
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -493.744125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.744125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.959797 (E_RNA)
where:
Base-Base interactions energy: -364.354
where: short stacking energy: -133.002
Base-Backbone interact. energy: 0.211
local terms energy: -129.816731
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -23.578
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -45.547
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: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -557.169667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.169667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.413787 (E_RNA)
where:
Base-Base interactions energy: -402.528
where: short stacking energy: -158.756
Base-Backbone interact. energy: -0.003
local terms energy: -154.883582
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -45.975
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -563.185852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.185852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.477582 (E_RNA)
where:
Base-Base interactions energy: -396.931
where: short stacking energy: -153.602
Base-Backbone interact. energy: 0.846
local terms energy: -168.239418
where:
bonds (distance) C4'-P energy: -31.779
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -49.781
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -540.241754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.241754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.638457 (E_RNA)
where:
Base-Base interactions energy: -387.256
where: short stacking energy: -148.367
Base-Backbone interact. energy: -0.015
local terms energy: -153.368404
where:
bonds (distance) C4'-P energy: -29.103
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -44.950
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: 10
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -533.297432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.297432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.695679 (E_RNA)
where:
Base-Base interactions energy: -381.477
where: short stacking energy: -148.321
Base-Backbone interact. energy: -0.020
local terms energy: -152.198637
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -532.753344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.753344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.459343 (E_RNA)
where:
Base-Base interactions energy: -377.167
where: short stacking energy: -146.464
Base-Backbone interact. energy: -0.001
local terms energy: -157.755294
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -518.142901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.275838 (E_RNA)
where:
Base-Base interactions energy: -369.270
where: short stacking energy: -135.939
Base-Backbone interact. energy: -0.166
local terms energy: -148.839557
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -44.475
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -513.821744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.821744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.249848 (E_RNA)
where:
Base-Base interactions energy: -366.327
where: short stacking energy: -140.195
Base-Backbone interact. energy: -0.026
local terms energy: -147.896905
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -45.238
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -507.583564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.583564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.125624 (E_RNA)
where:
Base-Base interactions energy: -360.279
where: short stacking energy: -139.062
Base-Backbone interact. energy: -0.016
local terms energy: -148.026900
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -45.742
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -501.694756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.694756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.147055 (E_RNA)
where:
Base-Base interactions energy: -362.420
where: short stacking energy: -145.167
Base-Backbone interact. energy: -0.032
local terms energy: -139.695322
where:
bonds (distance) C4'-P energy: -21.378
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -48.867
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: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -477.446005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.446005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.857779 (E_RNA)
where:
Base-Base interactions energy: -357.989
where: short stacking energy: -136.553
Base-Backbone interact. energy: -0.043
local terms energy: -120.625615
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -14.068
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -42.105
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -554.681728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.681728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.971802 (E_RNA)
where:
Base-Base interactions energy: -391.062
where: short stacking energy: -148.088
Base-Backbone interact. energy: -0.003
local terms energy: -163.906680
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -32.455
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -46.156
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: 4
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -557.817262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.817262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.916005 (E_RNA)
where:
Base-Base interactions energy: -395.590
where: short stacking energy: -153.729
Base-Backbone interact. energy: -0.239
local terms energy: -162.087573
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -26.917
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -25.877
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -546.775033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.775033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.945143 (E_RNA)
where:
Base-Base interactions energy: -383.728
where: short stacking energy: -155.109
Base-Backbone interact. energy: -0.009
local terms energy: -163.208984
where:
bonds (distance) C4'-P energy: -31.158
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -555.256473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.256473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.828884 (E_RNA)
where:
Base-Base interactions energy: -393.337
where: short stacking energy: -159.674
Base-Backbone interact. energy: -0.043
local terms energy: -162.448418
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -27.659
tors. eta vs tors. theta energy: -49.579
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: 6
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -514.850134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.850134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.062483 (E_RNA)
where:
Base-Base interactions energy: -375.546
where: short stacking energy: -152.017
Base-Backbone interact. energy: -0.452
local terms energy: -139.767641
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -41.944
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -524.431977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.431977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.149740 (E_RNA)
where:
Base-Base interactions energy: -378.948
where: short stacking energy: -144.744
Base-Backbone interact. energy: -0.001
local terms energy: -146.201085
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -44.513
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -514.793308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.255578 (E_RNA)
where:
Base-Base interactions energy: -376.427
where: short stacking energy: -144.520
Base-Backbone interact. energy: -0.774
local terms energy: -138.054664
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -501.938273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.790687 (E_RNA)
where:
Base-Base interactions energy: -360.905
where: short stacking energy: -130.523
Base-Backbone interact. energy: 0.014
local terms energy: -143.113170
where:
bonds (distance) C4'-P energy: -20.513
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -499.772744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.772744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.498398 (E_RNA)
where:
Base-Base interactions energy: -363.441
where: short stacking energy: -142.766
Base-Backbone interact. energy: 0.762
local terms energy: -137.819695
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -45.683
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -487.388630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.388630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.599375 (E_RNA)
where:
Base-Base interactions energy: -359.613
where: short stacking energy: -132.785
Base-Backbone interact. energy: -0.009
local terms energy: -128.862253
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -21.084
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -41.922
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -567.972988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.972988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.211649 (E_RNA)
where:
Base-Base interactions energy: -406.787
where: short stacking energy: -160.089
Base-Backbone interact. energy: -0.077
local terms energy: -161.347242
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -49.373
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -546.441406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.441406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.823370 (E_RNA)
where:
Base-Base interactions energy: -394.727
where: short stacking energy: -147.932
Base-Backbone interact. energy: -0.009
local terms energy: -152.087099
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -44.840
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: 10
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -543.862051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.862051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.993040 (E_RNA)
where:
Base-Base interactions energy: -383.921
where: short stacking energy: -148.094
Base-Backbone interact. energy: -0.067
local terms energy: -160.005080
where:
bonds (distance) C4'-P energy: -30.718
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -27.512
tors. eta vs tors. theta energy: -43.567
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -530.277054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.277054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.570338 (E_RNA)
where:
Base-Base interactions energy: -384.646
where: short stacking energy: -150.661
Base-Backbone interact. energy: -0.017
local terms energy: -149.659927
where:
bonds (distance) C4'-P energy: -25.072
bonds (distance) P-C4' energy: -24.076
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -49.766
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.753 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -533.896840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.896840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.118385 (E_RNA)
where:
Base-Base interactions energy: -379.746
where: short stacking energy: -148.066
Base-Backbone interact. energy: -0.001
local terms energy: -155.371890
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -47.534
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -507.868334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.868334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.786565 (E_RNA)
where:
Base-Base interactions energy: -360.730
where: short stacking energy: -139.307
Base-Backbone interact. energy: -0.108
local terms energy: -147.948306
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -44.290
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -511.074506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.074506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.297406 (E_RNA)
where:
Base-Base interactions energy: -364.751
where: short stacking energy: -141.900
Base-Backbone interact. energy: -0.177
local terms energy: -146.369926
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -18.558
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -44.645
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -502.787201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.787201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.175413 (E_RNA)
where:
Base-Base interactions energy: -372.141
where: short stacking energy: -141.446
Base-Backbone interact. energy: -0.236
local terms energy: -133.703596
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -21.084
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -497.766566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.766566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.981071 (E_RNA)
where:
Base-Base interactions energy: -348.737
where: short stacking energy: -131.058
Base-Backbone interact. energy: -0.001
local terms energy: -149.739616
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -41.693
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -481.355882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.355882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.196855 (E_RNA)
where:
Base-Base interactions energy: -350.722
where: short stacking energy: -126.178
Base-Backbone interact. energy: -0.012
local terms energy: -131.616114
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -39.165
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -560.937553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.937553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.319125 (E_RNA)
where:
Base-Base interactions energy: -397.219
where: short stacking energy: -157.998
Base-Backbone interact. energy: -0.688
local terms energy: -163.412429
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -544.763427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.763427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.942561 (E_RNA)
where:
Base-Base interactions energy: -380.427
where: short stacking energy: -148.481
Base-Backbone interact. energy: -0.010
local terms energy: -165.374848
where:
bonds (distance) C4'-P energy: -30.047
bonds (distance) P-C4' energy: -33.286
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -46.518
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -539.882724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.882724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.070976 (E_RNA)
where:
Base-Base interactions energy: -383.678
where: short stacking energy: -149.806
Base-Backbone interact. energy: -0.001
local terms energy: -156.391704
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -50.384
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -535.269067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.269067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.779267 (E_RNA)
where:
Base-Base interactions energy: -386.952
where: short stacking energy: -152.612
Base-Backbone interact. energy: -0.127
local terms energy: -148.700703
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -45.936
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -533.766574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.766574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.894376 (E_RNA)
where:
Base-Base interactions energy: -387.203
where: short stacking energy: -146.396
Base-Backbone interact. energy: -0.021
local terms energy: -146.687495
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -45.731
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -511.117109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.117109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.839687 (E_RNA)
where:
Base-Base interactions energy: -353.596
where: short stacking energy: -137.212
Base-Backbone interact. energy: -0.001
local terms energy: -158.242806
where:
bonds (distance) C4'-P energy: -26.551
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -519.400087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.400087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.710792 (E_RNA)
where:
Base-Base interactions energy: -363.269
where: short stacking energy: -135.833
Base-Backbone interact. energy: -0.683
local terms energy: -155.758256
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -515.131822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.131822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.671797 (E_RNA)
where:
Base-Base interactions energy: -368.964
where: short stacking energy: -145.025
Base-Backbone interact. energy: -0.005
local terms energy: -146.702112
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -15.590
tors. eta vs tors. theta energy: -46.252
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -490.678181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.678181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.149887 (E_RNA)
where:
Base-Base interactions energy: -354.850
where: short stacking energy: -134.993
Base-Backbone interact. energy: -0.004
local terms energy: -138.412896
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -22.894
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -44.871
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -489.540477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.540477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.832686 (E_RNA)
where:
Base-Base interactions energy: -358.635
where: short stacking energy: -136.498
Base-Backbone interact. energy: -0.149
local terms energy: -131.754469
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -22.297
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -564.392474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.392474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.940555 (E_RNA)
where:
Base-Base interactions energy: -406.394
where: short stacking energy: -158.271
Base-Backbone interact. energy: -0.003
local terms energy: -158.543113
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -46.214
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: 2, replica: 10
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -546.980674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.980674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.339883 (E_RNA)
where:
Base-Base interactions energy: -397.153
where: short stacking energy: -156.204
Base-Backbone interact. energy: -0.004
local terms energy: -150.182992
where:
bonds (distance) C4'-P energy: -13.599
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -28.023
tors. eta vs tors. theta energy: -46.624
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -545.339105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.339105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.633020 (E_RNA)
where:
Base-Base interactions energy: -390.982
where: short stacking energy: -151.785
Base-Backbone interact. energy: -0.292
local terms energy: -154.358713
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -44.951
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: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -524.267072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.267072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.693075 (E_RNA)
where:
Base-Base interactions energy: -382.247
where: short stacking energy: -150.634
Base-Backbone interact. energy: -0.209
local terms energy: -142.236390
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -29.911
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -45.801
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: 9
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -522.283517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.283517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.814935 (E_RNA)
where:
Base-Base interactions energy: -372.977
where: short stacking energy: -140.541
Base-Backbone interact. energy: -0.055
local terms energy: -149.782929
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -42.637
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -518.603698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.603698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.949146 (E_RNA)
where:
Base-Base interactions energy: -373.168
where: short stacking energy: -145.205
Base-Backbone interact. energy: -0.039
local terms energy: -145.742954
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -23.677
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -515.733148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.733148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.144874 (E_RNA)
where:
Base-Base interactions energy: -374.965
where: short stacking energy: -142.109
Base-Backbone interact. energy: -0.049
local terms energy: -141.131015
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -19.805
flat angles C4'-P-C4' energy: -25.301
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -48.916
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: 6
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -520.998047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.998047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.315522 (E_RNA)
where:
Base-Base interactions energy: -372.636
where: short stacking energy: -143.969
Base-Backbone interact. energy: -0.005
local terms energy: -149.786430
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -45.939
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -487.423204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.423204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.006974 (E_RNA)
where:
Base-Base interactions energy: -358.085
where: short stacking energy: -135.447
Base-Backbone interact. energy: -0.002
local terms energy: -131.233848
where:
bonds (distance) C4'-P energy: -20.446
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -23.857
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -41.325
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -496.391837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.391837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.430920 (E_RNA)
where:
Base-Base interactions energy: -365.686
where: short stacking energy: -140.664
Base-Backbone interact. energy: -0.109
local terms energy: -132.636199
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -553.012443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.012443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.092217 (E_RNA)
where:
Base-Base interactions energy: -394.872
where: short stacking energy: -155.133
Base-Backbone interact. energy: -0.003
local terms energy: -158.217173
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -23.763
tors. eta vs tors. theta energy: -46.132
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -562.728204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.003627 (E_RNA)
where:
Base-Base interactions energy: -405.447
where: short stacking energy: -161.663
Base-Backbone interact. energy: -0.001
local terms energy: -157.555976
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -50.495
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -537.074748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.074748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.561939 (E_RNA)
where:
Base-Base interactions energy: -388.552
where: short stacking energy: -147.369
Base-Backbone interact. energy: -0.014
local terms energy: -149.188970
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -24.517
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -45.244
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -548.375672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.375672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.726342 (E_RNA)
where:
Base-Base interactions energy: -392.300
where: short stacking energy: -157.827
Base-Backbone interact. energy: -0.124
local terms energy: -156.302044
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -49.745
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: 9
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -526.531952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.531952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.760500 (E_RNA)
where:
Base-Base interactions energy: -374.044
where: short stacking energy: -145.812
Base-Backbone interact. energy: -0.221
local terms energy: -153.005120
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -15.615
tors. eta vs tors. theta energy: -45.863
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -518.062345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.062345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.703761 (E_RNA)
where:
Base-Base interactions energy: -370.861
where: short stacking energy: -144.151
Base-Backbone interact. energy: -0.170
local terms energy: -148.359718
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -43.660
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -511.997266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.997266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.476750 (E_RNA)
where:
Base-Base interactions energy: -371.631
where: short stacking energy: -143.554
Base-Backbone interact. energy: -0.346
local terms energy: -140.501299
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -23.205
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.479 (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: 5
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -489.011774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.011774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.629794 (E_RNA)
where:
Base-Base interactions energy: -359.484
where: short stacking energy: -128.102
Base-Backbone interact. energy: -0.014
local terms energy: -130.132141
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -24.041
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -40.912
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -491.239867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.239867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.530640 (E_RNA)
where:
Base-Base interactions energy: -357.013
where: short stacking energy: -133.794
Base-Backbone interact. energy: -0.011
local terms energy: -135.282642
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -42.653
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -490.704415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.704415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.041835 (E_RNA)
where:
Base-Base interactions energy: -367.237
where: short stacking energy: -137.634
Base-Backbone interact. energy: -0.096
local terms energy: -124.224818
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -19.827
flat angles C4'-P-C4' energy: -25.544
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -43.444
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -561.791271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.791271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.119138 (E_RNA)
where:
Base-Base interactions energy: -396.285
where: short stacking energy: -157.079
Base-Backbone interact. energy: -0.001
local terms energy: -165.832750
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -48.252
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: 7
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -544.699625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.699625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.830347 (E_RNA)
where:
Base-Base interactions energy: -395.605
where: short stacking energy: -154.554
Base-Backbone interact. energy: -0.205
local terms energy: -149.019753
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -48.376
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -543.154483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.154483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.707887 (E_RNA)
where:
Base-Base interactions energy: -388.440
where: short stacking energy: -148.113
Base-Backbone interact. energy: -0.001
local terms energy: -155.267343
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -48.497
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -531.324216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.324216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.588136 (E_RNA)
where:
Base-Base interactions energy: -388.086
where: short stacking energy: -145.500
Base-Backbone interact. energy: 0.860
local terms energy: -148.913065
where:
bonds (distance) C4'-P energy: -28.796
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -44.181
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.551 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -520.785532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.785532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.899441 (E_RNA)
where:
Base-Base interactions energy: -371.774
where: short stacking energy: -146.995
Base-Backbone interact. energy: -0.007
local terms energy: -149.711652
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -44.999
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -523.599668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.599668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.710429 (E_RNA)
where:
Base-Base interactions energy: -380.574
where: short stacking energy: -149.259
Base-Backbone interact. energy: -0.008
local terms energy: -143.854077
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -23.442
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -44.871
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -511.108015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.108015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.297965 (E_RNA)
where:
Base-Base interactions energy: -364.174
where: short stacking energy: -134.527
Base-Backbone interact. energy: -0.038
local terms energy: -147.085614
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -21.165
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -43.844
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -509.753067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.753067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.727989 (E_RNA)
where:
Base-Base interactions energy: -360.349
where: short stacking energy: -139.538
Base-Backbone interact. energy: -0.012
local terms energy: -150.374590
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -47.791
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -489.080454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.080454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.172587 (E_RNA)
where:
Base-Base interactions energy: -351.482
where: short stacking energy: -130.125
Base-Backbone interact. energy: -0.705
local terms energy: -138.608217
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -41.790
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -490.177673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.177673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.639018 (E_RNA)
where:
Base-Base interactions energy: -363.558
where: short stacking energy: -135.616
Base-Backbone interact. energy: -0.001
local terms energy: -127.079588
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -13.096
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -41.620
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -553.949866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.028658 (E_RNA)
where:
Base-Base interactions energy: -396.353
where: short stacking energy: -150.894
Base-Backbone interact. energy: -0.224
local terms energy: -157.452135
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -47.760
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -557.472127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.472127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.773379 (E_RNA)
where:
Base-Base interactions energy: -399.054
where: short stacking energy: -157.797
Base-Backbone interact. energy: -0.003
local terms energy: -158.715861
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -47.398
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -532.845923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.845923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.071842 (E_RNA)
where:
Base-Base interactions energy: -382.319
where: short stacking energy: -144.336
Base-Backbone interact. energy: -0.001
local terms energy: -150.751454
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -46.169
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: 4, replica: 2
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -530.373480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.373480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.888001 (E_RNA)
where:
Base-Base interactions energy: -373.523
where: short stacking energy: -149.121
Base-Backbone interact. energy: -0.003
local terms energy: -157.431293
where:
bonds (distance) C4'-P energy: -30.156
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -19.445
tors. eta vs tors. theta energy: -48.296
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -514.849130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.849130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.398609 (E_RNA)
where:
Base-Base interactions energy: -358.763
where: short stacking energy: -143.547
Base-Backbone interact. energy: -0.095
local terms energy: -157.549014
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -43.500
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -520.360471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.360471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.591526 (E_RNA)
where:
Base-Base interactions energy: -374.171
where: short stacking energy: -139.400
Base-Backbone interact. energy: 0.028
local terms energy: -152.651558
where:
bonds (distance) C4'-P energy: -30.138
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -45.868
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.202 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -503.125224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.125224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.589860 (E_RNA)
where:
Base-Base interactions energy: -367.311
where: short stacking energy: -136.421
Base-Backbone interact. energy: -0.185
local terms energy: -136.093673
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -41.163
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: 469
Temperature: 1.250000
Total energy: -492.955198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.955198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.507792 (E_RNA)
where:
Base-Base interactions energy: -352.923
where: short stacking energy: -133.943
Base-Backbone interact. energy: -0.238
local terms energy: -140.347168
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -22.638
flat angles C4'-P-C4' energy: -28.306
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -38.828
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: 1
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -502.505383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.505383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.475725 (E_RNA)
where:
Base-Base interactions energy: -365.020
where: short stacking energy: -139.948
Base-Backbone interact. energy: -0.004
local terms energy: -140.629826
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -44.596
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -486.324628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.324628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.578748 (E_RNA)
where:
Base-Base interactions energy: -355.398
where: short stacking energy: -132.739
Base-Backbone interact. energy: -0.024
local terms energy: -131.268313
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -22.897
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -42.525
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -568.944086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.944086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.447910 (E_RNA)
where:
Base-Base interactions energy: -409.535
where: short stacking energy: -159.389
Base-Backbone interact. energy: -0.002
local terms energy: -159.911269
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -27.034
tors. eta vs tors. theta energy: -50.059
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -545.245733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.245733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.373558 (E_RNA)
where:
Base-Base interactions energy: -379.677
where: short stacking energy: -148.501
Base-Backbone interact. energy: -0.008
local terms energy: -165.688671
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -52.547
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: 470
Temperature: 1.000000
Total energy: -526.646299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.646299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.820891 (E_RNA)
where:
Base-Base interactions energy: -391.083
where: short stacking energy: -153.253
Base-Backbone interact. energy: -0.163
local terms energy: -136.724061
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -21.973
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -42.333
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -520.661615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.661615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.899969 (E_RNA)
where:
Base-Base interactions energy: -387.180
where: short stacking energy: -148.392
Base-Backbone interact. energy: -0.006
local terms energy: -133.713991
where:
bonds (distance) C4'-P energy: -20.017
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -24.277
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -39.324
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -536.438246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.438246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.581349 (E_RNA)
where:
Base-Base interactions energy: -384.410
where: short stacking energy: -147.173
Base-Backbone interact. energy: -0.095
local terms energy: -152.075958
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -46.513
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: 6, replica: 10
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -526.074153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.074153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.168571 (E_RNA)
where:
Base-Base interactions energy: -376.556
where: short stacking energy: -140.025
Base-Backbone interact. energy: -0.035
local terms energy: -151.259558
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -515.964789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.964789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.195316 (E_RNA)
where:
Base-Base interactions energy: -363.997
where: short stacking energy: -135.622
Base-Backbone interact. energy: -0.003
local terms energy: -153.665418
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -25.149
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -48.111
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -501.766573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.766573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.884983 (E_RNA)
where:
Base-Base interactions energy: -378.159
where: short stacking energy: -145.989
Base-Backbone interact. energy: 1.381
local terms energy: -125.107547
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -9.230
flat angles C4'-P-C4' energy: -24.857
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -44.354
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -475.785332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.785332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.741429 (E_RNA)
where:
Base-Base interactions energy: -347.719
where: short stacking energy: -129.992
Base-Backbone interact. energy: -0.226
local terms energy: -128.796162
where:
bonds (distance) C4'-P energy: -19.535
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -40.314
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -495.831896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.831896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.248768 (E_RNA)
where:
Base-Base interactions energy: -367.639
where: short stacking energy: -146.615
Base-Backbone interact. energy: 0.206
local terms energy: -129.689214
where:
bonds (distance) C4'-P energy: -20.078
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -23.634
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -45.193
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -559.460074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.460074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.188962 (E_RNA)
where:
Base-Base interactions energy: -397.664
where: short stacking energy: -155.753
Base-Backbone interact. energy: -0.920
local terms energy: -161.605135
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -46.964
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -556.618962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.087206 (E_RNA)
where:
Base-Base interactions energy: -403.842
where: short stacking energy: -150.096
Base-Backbone interact. energy: -0.002
local terms energy: -153.243881
where:
bonds (distance) C4'-P energy: -21.224
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -48.702
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -533.799798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.799798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.985949 (E_RNA)
where:
Base-Base interactions energy: -389.330
where: short stacking energy: -154.278
Base-Backbone interact. energy: -0.001
local terms energy: -146.056372
where:
bonds (distance) C4'-P energy: -21.839
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -535.376315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.376315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.509599 (E_RNA)
where:
Base-Base interactions energy: -380.928
where: short stacking energy: -151.314
Base-Backbone interact. energy: -0.001
local terms energy: -154.580095
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -50.693
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -526.453790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.453790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.818928 (E_RNA)
where:
Base-Base interactions energy: -381.679
where: short stacking energy: -144.595
Base-Backbone interact. energy: -0.059
local terms energy: -145.081166
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -47.326
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -527.265891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.265891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.430013 (E_RNA)
where:
Base-Base interactions energy: -383.478
where: short stacking energy: -147.271
Base-Backbone interact. energy: -0.001
local terms energy: -144.721769
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -22.658
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -44.516
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -512.186312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.186312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.506261 (E_RNA)
where:
Base-Base interactions energy: -373.516
where: short stacking energy: -145.795
Base-Backbone interact. energy: -0.168
local terms energy: -138.822059
where:
bonds (distance) C4'-P energy: -18.901
bonds (distance) P-C4' energy: -23.090
flat angles C4'-P-C4' energy: -25.189
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -505.602070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.602070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.877675 (E_RNA)
where:
Base-Base interactions energy: -363.732
where: short stacking energy: -136.185
Base-Backbone interact. energy: -0.524
local terms energy: -141.622024
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -42.952
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: 9, replica: 6
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -502.567951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.567951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.990729 (E_RNA)
where:
Base-Base interactions energy: -364.860
where: short stacking energy: -141.261
Base-Backbone interact. energy: -0.021
local terms energy: -138.109433
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -46.741
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: 1
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -492.799403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.146922 (E_RNA)
where:
Base-Base interactions energy: -360.821
where: short stacking energy: -143.462
Base-Backbone interact. energy: -0.185
local terms energy: -132.141212
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -10.741
tors. eta vs tors. theta energy: -50.228
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: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -560.247089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.247089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.319612 (E_RNA)
where:
Base-Base interactions energy: -402.637
where: short stacking energy: -159.871
Base-Backbone interact. energy: -0.046
local terms energy: -157.845263
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -47.669
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -558.597291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.597291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.323839 (E_RNA)
where:
Base-Base interactions energy: -391.261
where: short stacking energy: -157.016
Base-Backbone interact. energy: -0.196
local terms energy: -167.866782
where:
bonds (distance) C4'-P energy: -31.360
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -49.729
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: 5
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -540.820727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.820727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.355357 (E_RNA)
where:
Base-Base interactions energy: -388.140
where: short stacking energy: -150.259
Base-Backbone interact. energy: -0.004
local terms energy: -153.211782
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -34.807
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -48.485
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -537.067614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.067614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.340163 (E_RNA)
where:
Base-Base interactions energy: -389.544
where: short stacking energy: -152.558
Base-Backbone interact. energy: -0.001
local terms energy: -147.794769
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -49.490
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: 10
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -535.503456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.503456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.630234 (E_RNA)
where:
Base-Base interactions energy: -381.101
where: short stacking energy: -146.618
Base-Backbone interact. energy: -0.281
local terms energy: -154.247767
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -46.350
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: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -515.730882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.114136 (E_RNA)
where:
Base-Base interactions energy: -369.884
where: short stacking energy: -145.987
Base-Backbone interact. energy: -0.017
local terms energy: -146.213116
where:
bonds (distance) C4'-P energy: -22.176
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -16.244
tors. eta vs tors. theta energy: -46.444
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: 9
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -510.231282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.231282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.874040 (E_RNA)
where:
Base-Base interactions energy: -366.434
where: short stacking energy: -146.198
Base-Backbone interact. energy: -0.193
local terms energy: -144.969711
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -46.729
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -500.612279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.612279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.040969 (E_RNA)
where:
Base-Base interactions energy: -364.281
where: short stacking energy: -142.534
Base-Backbone interact. energy: -0.001
local terms energy: -137.247808
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -14.092
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -21.253
tors. eta vs tors. theta energy: -45.145
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -495.135525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.135525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.477039 (E_RNA)
where:
Base-Base interactions energy: -357.165
where: short stacking energy: -137.020
Base-Backbone interact. energy: -0.108
local terms energy: -141.425129
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.221 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -504.073179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.073179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.706654 (E_RNA)
where:
Base-Base interactions energy: -370.616
where: short stacking energy: -143.824
Base-Backbone interact. energy: -0.319
local terms energy: -133.896351
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -32.891
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -43.311
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -558.326554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.326554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.502882 (E_RNA)
where:
Base-Base interactions energy: -395.214
where: short stacking energy: -152.161
Base-Backbone interact. energy: -0.056
local terms energy: -163.232252
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -24.937
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -26.201
tors. eta vs tors. theta energy: -49.542
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: 5
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -552.655128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.655128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.918663 (E_RNA)
where:
Base-Base interactions energy: -390.347
where: short stacking energy: -148.969
Base-Backbone interact. energy: -0.002
local terms energy: -164.083042
where:
bonds (distance) C4'-P energy: -32.479
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -47.417
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -542.349710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.349710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.486051 (E_RNA)
where:
Base-Base interactions energy: -395.866
where: short stacking energy: -148.825
Base-Backbone interact. energy: -0.058
local terms energy: -146.561210
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -20.962
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -27.860
tors. eta vs tors. theta energy: -43.977
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -522.965160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.965160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.129486 (E_RNA)
where:
Base-Base interactions energy: -381.357
where: short stacking energy: -152.386
Base-Backbone interact. energy: -0.001
local terms energy: -142.059564
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -48.619
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -523.664176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.664176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.260869 (E_RNA)
where:
Base-Base interactions energy: -376.523
where: short stacking energy: -146.143
Base-Backbone interact. energy: -0.107
local terms energy: -147.793930
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -22.938
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -521.929084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.929084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.632364 (E_RNA)
where:
Base-Base interactions energy: -379.053
where: short stacking energy: -145.196
Base-Backbone interact. energy: -0.019
local terms energy: -143.560927
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -44.511
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: 7, replica: 9
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -507.910280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.910280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.999273 (E_RNA)
where:
Base-Base interactions energy: -368.262
where: short stacking energy: -136.443
Base-Backbone interact. energy: 0.326
local terms energy: -142.154470
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -44.266
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -499.540963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.540963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.739160 (E_RNA)
where:
Base-Base interactions energy: -367.440
where: short stacking energy: -142.508
Base-Backbone interact. energy: -0.032
local terms energy: -132.267908
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -493.574855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.574855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.010437 (E_RNA)
where:
Base-Base interactions energy: -370.476
where: short stacking energy: -140.665
Base-Backbone interact. energy: -0.281
local terms energy: -124.398637
where:
bonds (distance) C4'-P energy: -18.916
bonds (distance) P-C4' energy: -17.860
flat angles C4'-P-C4' energy: -29.135
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -45.122
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -501.605061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.605061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.149482 (E_RNA)
where:
Base-Base interactions energy: -358.039
where: short stacking energy: -139.228
Base-Backbone interact. energy: 0.855
local terms energy: -144.965313
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -42.063
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -563.408352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.408352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.432098 (E_RNA)
where:
Base-Base interactions energy: -396.613
where: short stacking energy: -156.512
Base-Backbone interact. energy: -0.124
local terms energy: -167.344605
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -26.398
tors. eta vs tors. theta energy: -49.517
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -540.785511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.785511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.148946 (E_RNA)
where:
Base-Base interactions energy: -385.999
where: short stacking energy: -144.559
Base-Backbone interact. energy: -0.230
local terms energy: -154.920189
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -32.985
flat angles C4'-P-C4' energy: -27.343
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -534.405723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.405723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.621375 (E_RNA)
where:
Base-Base interactions energy: -382.088
where: short stacking energy: -151.572
Base-Backbone interact. energy: -0.239
local terms energy: -152.294115
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -46.561
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -535.353884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.353884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.517084 (E_RNA)
where:
Base-Base interactions energy: -375.905
where: short stacking energy: -148.157
Base-Backbone interact. energy: -0.001
local terms energy: -160.610354
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 1.163 (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: 4
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -546.638238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.638238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.784938 (E_RNA)
where:
Base-Base interactions energy: -396.625
where: short stacking energy: -153.664
Base-Backbone interact. energy: -0.282
local terms energy: -149.878589
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -23.488
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -47.246
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -529.295509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.295509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.579578 (E_RNA)
where:
Base-Base interactions energy: -382.220
where: short stacking energy: -149.198
Base-Backbone interact. energy: -0.001
local terms energy: -147.358144
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -28.845
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -47.298
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: 8
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -501.968748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.968748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.481209 (E_RNA)
where:
Base-Base interactions energy: -370.583
where: short stacking energy: -146.880
Base-Backbone interact. energy: -0.001
local terms energy: -131.896778
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -26.221
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -43.716
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -493.785378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.785378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.217977 (E_RNA)
where:
Base-Base interactions energy: -366.818
where: short stacking energy: -139.840
Base-Backbone interact. energy: -0.031
local terms energy: -127.369192
where:
bonds (distance) C4'-P energy: -17.124
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -43.767
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: 6
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -495.046057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.046057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.183546 (E_RNA)
where:
Base-Base interactions energy: -369.904
where: short stacking energy: -139.479
Base-Backbone interact. energy: -0.098
local terms energy: -125.182410
where:
bonds (distance) C4'-P energy: -20.626
bonds (distance) P-C4' energy: -19.836
flat angles C4'-P-C4' energy: -21.023
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -44.738
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: 10, replica: 1
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -482.671057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.671057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.758513 (E_RNA)
where:
Base-Base interactions energy: -354.496
where: short stacking energy: -137.817
Base-Backbone interact. energy: -0.018
local terms energy: -128.837102
where:
bonds (distance) C4'-P energy: -23.385
bonds (distance) P-C4' energy: -10.908
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -45.261
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -560.157214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.157214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.003717 (E_RNA)
where:
Base-Base interactions energy: -397.329
where: short stacking energy: -154.860
Base-Backbone interact. energy: -0.009
local terms energy: -164.154905
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -51.920
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -534.974732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.974732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.049940 (E_RNA)
where:
Base-Base interactions energy: -389.513
where: short stacking energy: -147.041
Base-Backbone interact. energy: -0.009
local terms energy: -145.527569
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -16.443
tors. eta vs tors. theta energy: -46.555
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -537.516642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.516642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.693890 (E_RNA)
where:
Base-Base interactions energy: -383.431
where: short stacking energy: -147.582
Base-Backbone interact. energy: -0.141
local terms energy: -154.895084
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -22.321
tors. eta vs tors. theta energy: -45.410
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -544.140783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.140783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.808530 (E_RNA)
where:
Base-Base interactions energy: -395.227
where: short stacking energy: -154.550
Base-Backbone interact. energy: -0.009
local terms energy: -149.572115
where:
bonds (distance) C4'-P energy: -26.611
bonds (distance) P-C4' energy: -22.752
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -50.320
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: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -527.823057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.823057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.180977 (E_RNA)
where:
Base-Base interactions energy: -382.985
where: short stacking energy: -146.970
Base-Backbone interact. energy: -0.042
local terms energy: -145.154003
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -46.620
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: 8
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -514.691344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.691344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.804859 (E_RNA)
where:
Base-Base interactions energy: -376.372
where: short stacking energy: -145.055
Base-Backbone interact. energy: -0.071
local terms energy: -138.790341
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -41.764
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -513.809840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.809840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.093227 (E_RNA)
where:
Base-Base interactions energy: -369.841
where: short stacking energy: -141.374
Base-Backbone interact. energy: -0.047
local terms energy: -144.205645
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -45.147
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: 6
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -515.606457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.606457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.827483 (E_RNA)
where:
Base-Base interactions energy: -366.429
where: short stacking energy: -139.901
Base-Backbone interact. energy: -0.022
local terms energy: -149.376406
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -47.475
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: 9, replica: 9
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -489.437052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.437052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.970452 (E_RNA)
where:
Base-Base interactions energy: -349.488
where: short stacking energy: -132.363
Base-Backbone interact. energy: -0.003
local terms energy: -140.480331
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -20.550
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -44.442
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: 10, replica: 1
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -490.622042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.622042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.348051 (E_RNA)
where:
Base-Base interactions energy: -354.413
where: short stacking energy: -135.746
Base-Backbone interact. energy: 0.928
local terms energy: -138.099833
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -43.838
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -553.773588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.773588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.888826 (E_RNA)
where:
Base-Base interactions energy: -399.292
where: short stacking energy: -157.981
Base-Backbone interact. energy: -0.167
local terms energy: -155.429341
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -47.798
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: 2, replica: 5
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -547.286589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.286589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.533375 (E_RNA)
where:
Base-Base interactions energy: -381.039
where: short stacking energy: -144.333
Base-Backbone interact. energy: -0.534
local terms energy: -165.960927
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -36.119
flat angles P-C4'-P energy: -25.175
tors. eta vs tors. theta energy: -45.889
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: 4
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -536.149282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.149282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.416077 (E_RNA)
where:
Base-Base interactions energy: -385.276
where: short stacking energy: -153.366
Base-Backbone interact. energy: -0.240
local terms energy: -150.900549
where:
bonds (distance) C4'-P energy: -22.156
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -45.018
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: 3
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -532.828055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.828055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.102048 (E_RNA)
where:
Base-Base interactions energy: -378.250
where: short stacking energy: -148.967
Base-Backbone interact. energy: -0.004
local terms energy: -154.847456
where:
bonds (distance) C4'-P energy: -30.138
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -26.826
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -49.247
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -527.748166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.748166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.910151 (E_RNA)
where:
Base-Base interactions energy: -372.360
where: short stacking energy: -146.698
Base-Backbone interact. energy: -0.001
local terms energy: -155.549584
where:
bonds (distance) C4'-P energy: -29.491
bonds (distance) P-C4' energy: -25.329
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -48.135
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -513.801355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.801355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.015727 (E_RNA)
where:
Base-Base interactions energy: -376.330
where: short stacking energy: -148.374
Base-Backbone interact. energy: -0.004
local terms energy: -137.682188
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -45.804
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: 6
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -513.792026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.792026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.168070 (E_RNA)
where:
Base-Base interactions energy: -369.841
where: short stacking energy: -146.220
Base-Backbone interact. energy: -0.006
local terms energy: -144.320803
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -41.122
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: 2
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -510.501529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.501529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.709802 (E_RNA)
where:
Base-Base interactions energy: -367.355
where: short stacking energy: -141.682
Base-Backbone interact. energy: -0.001
local terms energy: -143.415623
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -25.013
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -502.038127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.038127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.410458 (E_RNA)
where:
Base-Base interactions energy: -365.874
where: short stacking energy: -146.131
Base-Backbone interact. energy: -0.516
local terms energy: -136.021129
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -45.352
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: 10, replica: 1
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -468.697030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.697030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.677541 (E_RNA)
where:
Base-Base interactions energy: -340.750
where: short stacking energy: -129.032
Base-Backbone interact. energy: -0.110
local terms energy: -130.193218
where:
bonds (distance) C4'-P energy: -23.018
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -41.175
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -570.241113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.241113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.700676 (E_RNA)
where:
Base-Base interactions energy: -409.772
where: short stacking energy: -162.228
Base-Backbone interact. energy: -0.209
local terms energy: -161.719669
where:
bonds (distance) C4'-P energy: -26.252
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -51.135
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: 2, replica: 4
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -549.143608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.143608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.181606 (E_RNA)
where:
Base-Base interactions energy: -400.476
where: short stacking energy: -153.256
Base-Backbone interact. energy: 0.933
local terms energy: -149.638603
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -47.157
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -540.916651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.916651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.247803 (E_RNA)
where:
Base-Base interactions energy: -392.762
where: short stacking energy: -157.000
Base-Backbone interact. energy: -0.259
local terms energy: -148.604121
where:
bonds (distance) C4'-P energy: -31.177
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -528.168178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.168178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.263752 (E_RNA)
where:
Base-Base interactions energy: -385.400
where: short stacking energy: -154.416
Base-Backbone interact. energy: -0.004
local terms energy: -142.860129
where:
bonds (distance) C4'-P energy: -16.990
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -48.616
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: 3
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -524.934833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.934833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.099673 (E_RNA)
where:
Base-Base interactions energy: -389.023
where: short stacking energy: -150.696
Base-Backbone interact. energy: -0.212
local terms energy: -135.864444
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -45.961
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -516.614078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.614078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.442593 (E_RNA)
where:
Base-Base interactions energy: -375.729
where: short stacking energy: -147.228
Base-Backbone interact. energy: -0.008
local terms energy: -141.911138
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -23.571
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -45.270
Dist. restrs. and SS energy: 0.829 (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: 7
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -503.460347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.460347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.990827 (E_RNA)
where:
Base-Base interactions energy: -366.060
where: short stacking energy: -133.746
Base-Backbone interact. energy: -0.683
local terms energy: -138.421064
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -23.453
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -492.808293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.808293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.426173 (E_RNA)
where:
Base-Base interactions energy: -359.363
where: short stacking energy: -137.192
Base-Backbone interact. energy: -0.271
local terms energy: -133.792844
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -23.701
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -41.554
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -508.000368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.000368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.248738 (E_RNA)
where:
Base-Base interactions energy: -369.135
where: short stacking energy: -146.908
Base-Backbone interact. energy: 0.172
local terms energy: -139.285794
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -22.542
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -47.770
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -475.811118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.811118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.225939 (E_RNA)
where:
Base-Base interactions energy: -328.553
where: short stacking energy: -128.401
Base-Backbone interact. energy: 1.142
local terms energy: -152.856819
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -38.947
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -562.020289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.422771 (E_RNA)
where:
Base-Base interactions energy: -401.684
where: short stacking energy: -150.933
Base-Backbone interact. energy: -0.005
local terms energy: -160.733393
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -560.183374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.183374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.362334 (E_RNA)
where:
Base-Base interactions energy: -408.226
where: short stacking energy: -160.449
Base-Backbone interact. energy: -0.006
local terms energy: -152.130295
where:
bonds (distance) C4'-P energy: -30.545
bonds (distance) P-C4' energy: -22.722
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -555.640703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.640703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.781624 (E_RNA)
where:
Base-Base interactions energy: -388.238
where: short stacking energy: -149.352
Base-Backbone interact. energy: -0.031
local terms energy: -167.512795
where:
bonds (distance) C4'-P energy: -28.636
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -47.448
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: 5
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -524.997221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.997221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.392117 (E_RNA)
where:
Base-Base interactions energy: -382.163
where: short stacking energy: -143.251
Base-Backbone interact. energy: -0.005
local terms energy: -144.581018
where:
bonds (distance) C4'-P energy: -19.746
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -521.536297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.536297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.090426 (E_RNA)
where:
Base-Base interactions energy: -372.338
where: short stacking energy: -148.817
Base-Backbone interact. energy: -0.028
local terms energy: -149.724445
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -46.986
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: 6
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -516.724298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.724298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.267852 (E_RNA)
where:
Base-Base interactions energy: -375.124
where: short stacking energy: -148.167
Base-Backbone interact. energy: -0.175
local terms energy: -143.353454
where:
bonds (distance) C4'-P energy: -27.676
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -28.918
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -46.655
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -501.768416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.768416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.039318 (E_RNA)
where:
Base-Base interactions energy: -366.374
where: short stacking energy: -140.112
Base-Backbone interact. energy: 0.006
local terms energy: -135.671180
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -43.423
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -499.719315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.719315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.171012 (E_RNA)
where:
Base-Base interactions energy: -360.197
where: short stacking energy: -134.544
Base-Backbone interact. energy: -0.003
local terms energy: -139.971895
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -522.270344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.270344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.906971 (E_RNA)
where:
Base-Base interactions energy: -374.589
where: short stacking energy: -142.997
Base-Backbone interact. energy: -0.241
local terms energy: -148.077054
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -17.146
tors. eta vs tors. theta energy: -49.784
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -449.280726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.280726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.262807 (E_RNA)
where:
Base-Base interactions energy: -322.614
where: short stacking energy: -117.827
Base-Backbone interact. energy: -0.030
local terms energy: -130.618958
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -33.599
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -555.296912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.296912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.860131 (E_RNA)
where:
Base-Base interactions energy: -388.243
where: short stacking energy: -150.503
Base-Backbone interact. energy: 0.053
local terms energy: -167.670965
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -32.702
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -48.395
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: 10
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -559.179023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.179023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.539323 (E_RNA)
where:
Base-Base interactions energy: -391.395
where: short stacking energy: -155.680
Base-Backbone interact. energy: -0.238
local terms energy: -167.905929
where:
bonds (distance) C4'-P energy: -32.754
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -47.519
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -546.367872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.367872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.757775 (E_RNA)
where:
Base-Base interactions energy: -379.617
where: short stacking energy: -149.478
Base-Backbone interact. energy: -0.043
local terms energy: -167.097318
where:
bonds (distance) C4'-P energy: -31.268
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -50.324
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: 5
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -519.583685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.583685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.157575 (E_RNA)
where:
Base-Base interactions energy: -366.042
where: short stacking energy: -144.094
Base-Backbone interact. energy: -0.239
local terms energy: -153.877042
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -28.139
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -42.508
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -527.677700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.677700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.811227 (E_RNA)
where:
Base-Base interactions energy: -383.856
where: short stacking energy: -143.997
Base-Backbone interact. energy: -0.003
local terms energy: -145.051731
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -44.084
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -524.892360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.892360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.547342 (E_RNA)
where:
Base-Base interactions energy: -378.845
where: short stacking energy: -146.918
Base-Backbone interact. energy: -0.077
local terms energy: -146.625573
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -22.431
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -44.910
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: 479
Temperature: 1.200000
Total energy: -506.113156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.113156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.387302 (E_RNA)
where:
Base-Base interactions energy: -363.858
where: short stacking energy: -134.414
Base-Backbone interact. energy: -0.012
local terms energy: -142.517025
where:
bonds (distance) C4'-P energy: -26.523
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -26.046
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -46.142
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: 8, replica: 9
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -501.473665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.473665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.586453 (E_RNA)
where:
Base-Base interactions energy: -357.838
where: short stacking energy: -129.198
Base-Backbone interact. energy: -0.025
local terms energy: -144.013258
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -24.860
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -41.221
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -496.056814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.056814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.561619 (E_RNA)
where:
Base-Base interactions energy: -351.399
where: short stacking energy: -133.273
Base-Backbone interact. energy: -0.002
local terms energy: -145.160875
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -44.480
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -457.847610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.847610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.583770 (E_RNA)
where:
Base-Base interactions energy: -337.029
where: short stacking energy: -124.284
Base-Backbone interact. energy: -0.613
local terms energy: -122.265723
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -20.995
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -36.553
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -560.004557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.004557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.533782 (E_RNA)
where:
Base-Base interactions energy: -400.720
where: short stacking energy: -159.066
Base-Backbone interact. energy: -0.044
local terms energy: -160.815711
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -46.537
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -560.769959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.881795 (E_RNA)
where:
Base-Base interactions energy: -396.822
where: short stacking energy: -150.951
Base-Backbone interact. energy: -0.123
local terms energy: -163.936752
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -47.459
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -534.922241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.922241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.532920 (E_RNA)
where:
Base-Base interactions energy: -393.416
where: short stacking energy: -155.038
Base-Backbone interact. energy: -0.231
local terms energy: -142.885446
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -45.338
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: 4, replica: 8
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -533.185054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.185054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.338505 (E_RNA)
where:
Base-Base interactions energy: -386.043
where: short stacking energy: -153.916
Base-Backbone interact. energy: 0.074
local terms energy: -148.066706
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -46.671
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -533.463975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.463975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.957807 (E_RNA)
where:
Base-Base interactions energy: -386.108
where: short stacking energy: -153.632
Base-Backbone interact. energy: -0.033
local terms energy: -147.816655
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -22.373
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -514.726585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.726585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.081479 (E_RNA)
where:
Base-Base interactions energy: -367.228
where: short stacking energy: -133.613
Base-Backbone interact. energy: -0.025
local terms energy: -147.829095
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -43.230
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -514.226881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.226881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.711467 (E_RNA)
where:
Base-Base interactions energy: -374.056
where: short stacking energy: -143.501
Base-Backbone interact. energy: -0.008
local terms energy: -141.528724
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -22.865
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -495.128215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.128215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.231182 (E_RNA)
where:
Base-Base interactions energy: -357.835
where: short stacking energy: -131.820
Base-Backbone interact. energy: -0.001
local terms energy: -138.397023
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -21.341
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -502.157375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.157375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.575033 (E_RNA)
where:
Base-Base interactions energy: -364.552
where: short stacking energy: -138.161
Base-Backbone interact. energy: -0.002
local terms energy: -138.020922
where:
bonds (distance) C4'-P energy: -20.497
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -46.891
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: 1
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -444.205798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.688325 (E_RNA)
where:
Base-Base interactions energy: -332.993
where: short stacking energy: -121.589
Base-Backbone interact. energy: -0.015
local terms energy: -116.134345
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -24.098
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -17.744
tors. eta vs tors. theta energy: -33.448
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -559.370497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.370497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.479257 (E_RNA)
where:
Base-Base interactions energy: -393.117
where: short stacking energy: -155.782
Base-Backbone interact. energy: -0.002
local terms energy: -166.360531
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -50.997
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -533.604997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.604997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.208464 (E_RNA)
where:
Base-Base interactions energy: -390.075
where: short stacking energy: -147.087
Base-Backbone interact. energy: -0.011
local terms energy: -144.322067
where:
bonds (distance) C4'-P energy: -22.989
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -42.738
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -537.556703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.556703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.166722 (E_RNA)
where:
Base-Base interactions energy: -382.090
where: short stacking energy: -144.512
Base-Backbone interact. energy: -0.043
local terms energy: -156.033325
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -24.848
tors. eta vs tors. theta energy: -46.745
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -540.194192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.194192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.417668 (E_RNA)
where:
Base-Base interactions energy: -387.933
where: short stacking energy: -153.324
Base-Backbone interact. energy: -0.005
local terms energy: -152.479714
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -46.435
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -539.941593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.941593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.291350 (E_RNA)
where:
Base-Base interactions energy: -386.506
where: short stacking energy: -150.046
Base-Backbone interact. energy: -0.043
local terms energy: -153.742025
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -46.749
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: 3
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -520.186443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.186443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.962173 (E_RNA)
where:
Base-Base interactions energy: -376.698
where: short stacking energy: -143.250
Base-Backbone interact. energy: -0.003
local terms energy: -145.260602
where:
bonds (distance) C4'-P energy: -24.286
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -47.011
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -499.293112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.293112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.709294 (E_RNA)
where:
Base-Base interactions energy: -362.939
where: short stacking energy: -135.886
Base-Backbone interact. energy: -0.116
local terms energy: -137.404923
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -16.798
tors. eta vs tors. theta energy: -42.483
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -503.789210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.789210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.009538 (E_RNA)
where:
Base-Base interactions energy: -366.536
where: short stacking energy: -132.424
Base-Backbone interact. energy: -0.080
local terms energy: -137.393740
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -18.211
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -44.890
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: 9
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -495.365428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.365428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.431371 (E_RNA)
where:
Base-Base interactions energy: -346.471
where: short stacking energy: -135.500
Base-Backbone interact. energy: 0.042
local terms energy: -150.002466
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -24.772
flat angles C4'-P-C4' energy: -26.094
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -485.304732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.304732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.662472 (E_RNA)
where:
Base-Base interactions energy: -343.492
where: short stacking energy: -127.300
Base-Backbone interact. energy: -0.049
local terms energy: -143.780221
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -25.321
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -45.836
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -556.252272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.252272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.463158 (E_RNA)
where:
Base-Base interactions energy: -393.802
where: short stacking energy: -159.560
Base-Backbone interact. energy: -0.000
local terms energy: -162.661271
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -49.821
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: 5
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -539.914553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.914553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.425022 (E_RNA)
where:
Base-Base interactions energy: -389.233
where: short stacking energy: -147.089
Base-Backbone interact. energy: -0.023
local terms energy: -152.229426
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -540.473935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.473935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.842471 (E_RNA)
where:
Base-Base interactions energy: -382.857
where: short stacking energy: -147.643
Base-Backbone interact. energy: -0.009
local terms energy: -157.976542
where:
bonds (distance) C4'-P energy: -18.870
bonds (distance) P-C4' energy: -33.441
flat angles C4'-P-C4' energy: -34.804
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -48.406
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -538.138500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.600557 (E_RNA)
where:
Base-Base interactions energy: -378.712
where: short stacking energy: -148.022
Base-Backbone interact. energy: -0.026
local terms energy: -159.862609
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -541.929113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.929113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.069704 (E_RNA)
where:
Base-Base interactions energy: -378.638
where: short stacking energy: -146.924
Base-Backbone interact. energy: -0.002
local terms energy: -163.429991
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -47.461
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -535.177135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.177135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.379132 (E_RNA)
where:
Base-Base interactions energy: -384.523
where: short stacking energy: -146.263
Base-Backbone interact. energy: -0.008
local terms energy: -150.848118
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -514.593904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.593904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.111942 (E_RNA)
where:
Base-Base interactions energy: -368.624
where: short stacking energy: -144.858
Base-Backbone interact. energy: -0.124
local terms energy: -146.363871
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -46.296
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -496.926943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.926943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.911726 (E_RNA)
where:
Base-Base interactions energy: -366.866
where: short stacking energy: -139.662
Base-Backbone interact. energy: -0.119
local terms energy: -131.926442
where:
bonds (distance) C4'-P energy: -15.525
bonds (distance) P-C4' energy: -21.138
flat angles C4'-P-C4' energy: -25.267
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -46.368
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: 9, replica: 1
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -514.546159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.546159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.819341 (E_RNA)
where:
Base-Base interactions energy: -368.631
where: short stacking energy: -144.670
Base-Backbone interact. energy: -0.002
local terms energy: -146.186422
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -21.392
flat angles C4'-P-C4' energy: -27.638
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -47.040
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: 482
Temperature: 1.350000
Total energy: -478.781424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.781424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.234427 (E_RNA)
where:
Base-Base interactions energy: -355.039
where: short stacking energy: -135.991
Base-Backbone interact. energy: 2.306
local terms energy: -126.501977
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -36.096
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: 1, replica: 10
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -565.028525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.028525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.415257 (E_RNA)
where:
Base-Base interactions energy: -393.535
where: short stacking energy: -149.172
Base-Backbone interact. energy: -0.001
local terms energy: -171.878916
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -34.903
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -26.947
tors. eta vs tors. theta energy: -49.348
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: 7
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -547.759276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.759276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.061393 (E_RNA)
where:
Base-Base interactions energy: -388.209
where: short stacking energy: -152.332
Base-Backbone interact. energy: -0.002
local terms energy: -159.850588
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -520.127631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.127631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.162140 (E_RNA)
where:
Base-Base interactions energy: -372.504
where: short stacking energy: -139.213
Base-Backbone interact. energy: 0.436
local terms energy: -148.093621
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -28.482
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -42.062
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -534.324494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.324494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.919348 (E_RNA)
where:
Base-Base interactions energy: -377.425
where: short stacking energy: -149.338
Base-Backbone interact. energy: -0.001
local terms energy: -157.493380
where:
bonds (distance) C4'-P energy: -28.457
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -49.596
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -526.263588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.263588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.702013 (E_RNA)
where:
Base-Base interactions energy: -372.337
where: short stacking energy: -141.040
Base-Backbone interact. energy: -0.006
local terms energy: -154.359522
where:
bonds (distance) C4'-P energy: -30.742
bonds (distance) P-C4' energy: -27.768
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -44.621
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -528.405538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.405538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.992647 (E_RNA)
where:
Base-Base interactions energy: -381.778
where: short stacking energy: -146.732
Base-Backbone interact. energy: -0.001
local terms energy: -147.473206
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -47.124
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -515.045366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.045366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.378566 (E_RNA)
where:
Base-Base interactions energy: -369.989
where: short stacking energy: -139.029
Base-Backbone interact. energy: -0.585
local terms energy: -144.804537
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -42.073
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: 1
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -506.190371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.130678 (E_RNA)
where:
Base-Base interactions energy: -365.916
where: short stacking energy: -139.511
Base-Backbone interact. energy: 0.559
local terms energy: -141.773522
where:
bonds (distance) C4'-P energy: -19.151
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -23.058
tors. eta vs tors. theta energy: -43.190
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: 9, replica: 6
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -501.793169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.793169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.271827 (E_RNA)
where:
Base-Base interactions energy: -366.342
where: short stacking energy: -146.718
Base-Backbone interact. energy: -0.102
local terms energy: -135.827646
where:
bonds (distance) C4'-P energy: -22.471
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -26.211
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -47.159
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -484.789212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.789212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.642909 (E_RNA)
where:
Base-Base interactions energy: -352.784
where: short stacking energy: -137.095
Base-Backbone interact. energy: -0.047
local terms energy: -132.811807
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -559.824120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.824120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.169080 (E_RNA)
where:
Base-Base interactions energy: -397.288
where: short stacking energy: -150.275
Base-Backbone interact. energy: -0.001
local terms energy: -162.880524
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -35.126
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -49.643
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: 2, replica: 7
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -553.106974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.106974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.324479 (E_RNA)
where:
Base-Base interactions energy: -393.698
where: short stacking energy: -156.929
Base-Backbone interact. energy: -0.238
local terms energy: -159.388074
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -47.487
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: 8
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -545.405575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.868371 (E_RNA)
where:
Base-Base interactions energy: -382.604
where: short stacking energy: -144.534
Base-Backbone interact. energy: -0.006
local terms energy: -164.734310
where:
bonds (distance) C4'-P energy: -30.581
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -45.877
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -516.673823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.673823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.982444 (E_RNA)
where:
Base-Base interactions energy: -374.038
where: short stacking energy: -145.760
Base-Backbone interact. energy: -0.083
local terms energy: -143.338730
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -527.631451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.787801 (E_RNA)
where:
Base-Base interactions energy: -375.005
where: short stacking energy: -141.613
Base-Backbone interact. energy: -0.005
local terms energy: -153.285138
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -45.026
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -521.125747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.345591 (E_RNA)
where:
Base-Base interactions energy: -384.205
where: short stacking energy: -153.200
Base-Backbone interact. energy: -0.047
local terms energy: -137.093561
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -15.794
tors. eta vs tors. theta energy: -43.479
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -511.686723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.686723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.166559 (E_RNA)
where:
Base-Base interactions energy: -374.928
where: short stacking energy: -143.755
Base-Backbone interact. energy: -0.081
local terms energy: -140.689584
where:
bonds (distance) C4'-P energy: -18.000
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -21.219
flat angles P-C4'-P energy: -28.376
tors. eta vs tors. theta energy: -42.705
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.532 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -502.572279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.572279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.957567 (E_RNA)
where:
Base-Base interactions energy: -361.705
where: short stacking energy: -134.059
Base-Backbone interact. energy: -0.002
local terms energy: -141.250144
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -43.765
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: 9, replica: 9
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -496.766021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.766021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.067038 (E_RNA)
where:
Base-Base interactions energy: -353.428
where: short stacking energy: -134.157
Base-Backbone interact. energy: -0.057
local terms energy: -143.581449
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -41.035
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: 10, replica: 6
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -489.474553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.474553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.949875 (E_RNA)
where:
Base-Base interactions energy: -353.598
where: short stacking energy: -130.510
Base-Backbone interact. energy: -0.003
local terms energy: -136.374666
where:
bonds (distance) C4'-P energy: -18.434
bonds (distance) P-C4' energy: -21.915
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -557.113899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.113899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.249585 (E_RNA)
where:
Base-Base interactions energy: -396.112
where: short stacking energy: -158.130
Base-Backbone interact. energy: -0.002
local terms energy: -162.149403
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -27.957
flat angles C4'-P-C4' energy: -36.340
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -49.445
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -556.298082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.691450 (E_RNA)
where:
Base-Base interactions energy: -386.795
where: short stacking energy: -152.275
Base-Backbone interact. energy: -0.289
local terms energy: -169.607167
where:
bonds (distance) C4'-P energy: -30.329
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -27.757
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -543.805073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.805073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.386108 (E_RNA)
where:
Base-Base interactions energy: -389.866
where: short stacking energy: -152.263
Base-Backbone interact. energy: -0.003
local terms energy: -155.339147
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -23.492
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -538.073268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.073268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.379905 (E_RNA)
where:
Base-Base interactions energy: -387.858
where: short stacking energy: -147.073
Base-Backbone interact. energy: -0.004
local terms energy: -150.976631
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -503.151614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.151614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.692126 (E_RNA)
where:
Base-Base interactions energy: -366.134
where: short stacking energy: -134.374
Base-Backbone interact. energy: -0.094
local terms energy: -138.586826
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -18.354
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -45.152
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -504.360288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.360288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.508862 (E_RNA)
where:
Base-Base interactions energy: -360.528
where: short stacking energy: -133.434
Base-Backbone interact. energy: -0.005
local terms energy: -145.045864
where:
bonds (distance) C4'-P energy: -24.692
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -25.108
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -44.425
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -511.035365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.035365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.476116 (E_RNA)
where:
Base-Base interactions energy: -381.818
where: short stacking energy: -141.885
Base-Backbone interact. energy: -0.011
local terms energy: -129.647311
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -47.992
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -513.581093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.581093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.601478 (E_RNA)
where:
Base-Base interactions energy: -361.808
where: short stacking energy: -142.753
Base-Backbone interact. energy: -0.018
local terms energy: -152.775628
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -25.219
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -45.807
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: 9, replica: 9
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -500.428201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.428201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.115579 (E_RNA)
where:
Base-Base interactions energy: -368.796
where: short stacking energy: -145.047
Base-Backbone interact. energy: -0.173
local terms energy: -132.146005
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -21.154
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -43.370
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -481.739277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.739277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.238661 (E_RNA)
where:
Base-Base interactions energy: -338.624
where: short stacking energy: -130.022
Base-Backbone interact. energy: 0.574
local terms energy: -144.188173
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -42.174
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: 1, replica: 10
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -562.635479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.635479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.951140 (E_RNA)
where:
Base-Base interactions energy: -398.354
where: short stacking energy: -155.640
Base-Backbone interact. energy: -0.002
local terms energy: -164.595683
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -52.318
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -556.832702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.217289 (E_RNA)
where:
Base-Base interactions energy: -394.203
where: short stacking energy: -156.183
Base-Backbone interact. energy: -0.156
local terms energy: -162.857854
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -51.351
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: 486
Temperature: 1.000000
Total energy: -540.550153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.550153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.015388 (E_RNA)
where:
Base-Base interactions energy: -382.719
where: short stacking energy: -154.116
Base-Backbone interact. energy: -0.238
local terms energy: -158.175779
where:
bonds (distance) C4'-P energy: -28.109
bonds (distance) P-C4' energy: -26.300
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -48.534
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -536.039817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.039817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.461682 (E_RNA)
where:
Base-Base interactions energy: -390.214
where: short stacking energy: -150.442
Base-Backbone interact. energy: -0.011
local terms energy: -147.711507
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -25.866
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -527.418945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.418945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.813978 (E_RNA)
where:
Base-Base interactions energy: -371.320
where: short stacking energy: -147.718
Base-Backbone interact. energy: -0.006
local terms energy: -156.487961
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -34.610
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -46.093
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: 5
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -504.880761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.880761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.499078 (E_RNA)
where:
Base-Base interactions energy: -370.783
where: short stacking energy: -141.646
Base-Backbone interact. energy: -0.307
local terms energy: -136.747651
where:
bonds (distance) C4'-P energy: -15.674
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -26.504
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -42.004
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -500.048403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.048403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.199651 (E_RNA)
where:
Base-Base interactions energy: -363.170
where: short stacking energy: -136.383
Base-Backbone interact. energy: -0.565
local terms energy: -136.712146
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -42.136
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -499.792378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.792378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.174695 (E_RNA)
where:
Base-Base interactions energy: -365.753
where: short stacking energy: -138.693
Base-Backbone interact. energy: -0.014
local terms energy: -134.407827
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -26.957
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -489.216034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.905045 (E_RNA)
where:
Base-Base interactions energy: -353.026
where: short stacking energy: -131.343
Base-Backbone interact. energy: 2.954
local terms energy: -140.821065
where:
bonds (distance) C4'-P energy: -18.729
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -17.654
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -478.552007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.552007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.174251 (E_RNA)
where:
Base-Base interactions energy: -366.086
where: short stacking energy: -141.900
Base-Backbone interact. energy: -0.128
local terms energy: -113.975127
where:
bonds (distance) C4'-P energy: -16.841
bonds (distance) P-C4' energy: -12.487
flat angles C4'-P-C4' energy: -22.667
flat angles P-C4'-P energy: -17.000
tors. eta vs tors. theta energy: -44.980
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -561.013580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.013580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.275794 (E_RNA)
where:
Base-Base interactions energy: -390.597
where: short stacking energy: -158.687
Base-Backbone interact. energy: -0.122
local terms energy: -170.557011
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -31.623
flat angles C4'-P-C4' energy: -37.038
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -50.613
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: 7
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -558.968086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.968086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.289170 (E_RNA)
where:
Base-Base interactions energy: -396.104
where: short stacking energy: -154.713
Base-Backbone interact. energy: -0.159
local terms energy: -163.026285
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -49.598
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -550.993529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.993529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.047297 (E_RNA)
where:
Base-Base interactions energy: -391.595
where: short stacking energy: -155.329
Base-Backbone interact. energy: -0.001
local terms energy: -159.464523
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -27.836
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -532.644534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.644534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.117444 (E_RNA)
where:
Base-Base interactions energy: -371.277
where: short stacking energy: -143.807
Base-Backbone interact. energy: -0.002
local terms energy: -162.101629
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -48.747
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -521.245472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.245472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.528418 (E_RNA)
where:
Base-Base interactions energy: -370.042
where: short stacking energy: -145.987
Base-Backbone interact. energy: 0.447
local terms energy: -152.170387
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -46.664
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -515.220580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.220580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.470317 (E_RNA)
where:
Base-Base interactions energy: -379.481
where: short stacking energy: -151.313
Base-Backbone interact. energy: -0.001
local terms energy: -135.988583
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -48.299
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -505.574327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.574327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.893671 (E_RNA)
where:
Base-Base interactions energy: -352.825
where: short stacking energy: -134.488
Base-Backbone interact. energy: -0.372
local terms energy: -152.696598
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -28.879
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -44.935
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: 8, replica: 4
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -488.587868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.587868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.780424 (E_RNA)
where:
Base-Base interactions energy: -366.667
where: short stacking energy: -145.120
Base-Backbone interact. energy: -0.013
local terms energy: -123.100684
where:
bonds (distance) C4'-P energy: -16.932
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -19.513
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -45.548
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -508.024422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.024422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.183478 (E_RNA)
where:
Base-Base interactions energy: -371.313
where: short stacking energy: -144.879
Base-Backbone interact. energy: -0.007
local terms energy: -137.430552
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -47.134
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -476.607446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.607446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.755722 (E_RNA)
where:
Base-Base interactions energy: -355.252
where: short stacking energy: -137.271
Base-Backbone interact. energy: -0.263
local terms energy: -121.333416
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -37.754
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -558.224738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.224738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.563591 (E_RNA)
where:
Base-Base interactions energy: -395.214
where: short stacking energy: -152.900
Base-Backbone interact. energy: -0.002
local terms energy: -163.973440
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -26.466
tors. eta vs tors. theta energy: -50.498
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -567.797140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.797140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.007220 (E_RNA)
where:
Base-Base interactions energy: -405.613
where: short stacking energy: -158.414
Base-Backbone interact. energy: -0.001
local terms energy: -162.392556
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -49.721
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: 8
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -554.140175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.140175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.641079 (E_RNA)
where:
Base-Base interactions energy: -395.134
where: short stacking energy: -153.631
Base-Backbone interact. energy: -0.041
local terms energy: -159.466277
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -24.394
tors. eta vs tors. theta energy: -48.519
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: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -536.838035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.838035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.124845 (E_RNA)
where:
Base-Base interactions energy: -383.620
where: short stacking energy: -152.431
Base-Backbone interact. energy: -0.018
local terms energy: -156.308104
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -49.283
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -539.592169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.592169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.752778 (E_RNA)
where:
Base-Base interactions energy: -380.058
where: short stacking energy: -145.059
Base-Backbone interact. energy: -0.000
local terms energy: -159.694338
where:
bonds (distance) C4'-P energy: -30.209
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -47.395
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: 1
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -515.451746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.451746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.686753 (E_RNA)
where:
Base-Base interactions energy: -372.856
where: short stacking energy: -143.335
Base-Backbone interact. energy: -0.047
local terms energy: -142.783549
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -17.105
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -500.979422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.979422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.753041 (E_RNA)
where:
Base-Base interactions energy: -348.780
where: short stacking energy: -127.610
Base-Backbone interact. energy: 0.334
local terms energy: -153.306911
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -27.555
tors. eta vs tors. theta energy: -41.251
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: 5
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -499.574129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.112470 (E_RNA)
where:
Base-Base interactions energy: -360.981
where: short stacking energy: -133.599
Base-Backbone interact. energy: -0.003
local terms energy: -139.129061
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -44.620
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -498.370302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.370302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.698044 (E_RNA)
where:
Base-Base interactions energy: -356.312
where: short stacking energy: -134.124
Base-Backbone interact. energy: -0.002
local terms energy: -144.175558
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -44.380
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -481.841288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.841288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.188123 (E_RNA)
where:
Base-Base interactions energy: -347.405
where: short stacking energy: -135.590
Base-Backbone interact. energy: -0.020
local terms energy: -135.961469
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -44.041
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -561.293334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.293334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.459365 (E_RNA)
where:
Base-Base interactions energy: -397.666
where: short stacking energy: -157.076
Base-Backbone interact. energy: -0.002
local terms energy: -163.790739
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -27.566
tors. eta vs tors. theta energy: -50.380
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: 7
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -554.842227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.842227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.122702 (E_RNA)
where:
Base-Base interactions energy: -393.711
where: short stacking energy: -159.579
Base-Backbone interact. energy: -0.002
local terms energy: -161.409808
where:
bonds (distance) C4'-P energy: -30.354
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -49.194
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: 8
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -538.417985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.417985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.540051 (E_RNA)
where:
Base-Base interactions energy: -396.136
where: short stacking energy: -151.568
Base-Backbone interact. energy: -0.002
local terms energy: -142.402292
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -45.806
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -537.376483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.376483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.874796 (E_RNA)
where:
Base-Base interactions energy: -379.662
where: short stacking energy: -151.628
Base-Backbone interact. energy: -0.002
local terms energy: -158.210615
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -518.379236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.379236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.776662 (E_RNA)
where:
Base-Base interactions energy: -371.637
where: short stacking energy: -141.013
Base-Backbone interact. energy: -0.161
local terms energy: -147.083546
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -24.731
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -44.500
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -527.737437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.737437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.774952 (E_RNA)
where:
Base-Base interactions energy: -380.341
where: short stacking energy: -147.659
Base-Backbone interact. energy: -0.112
local terms energy: -147.322381
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -31.323
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -42.387
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: 7, replica: 4
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -509.431242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.431242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.886383 (E_RNA)
where:
Base-Base interactions energy: -369.371
where: short stacking energy: -139.890
Base-Backbone interact. energy: -0.852
local terms energy: -139.662588
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -26.058
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -499.436406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.436406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.008211 (E_RNA)
where:
Base-Base interactions energy: -364.270
where: short stacking energy: -137.505
Base-Backbone interact. energy: 1.109
local terms energy: -136.847981
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -23.197
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -42.132
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: 9, replica: 5
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -490.583933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.583933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.818035 (E_RNA)
where:
Base-Base interactions energy: -358.955
where: short stacking energy: -136.343
Base-Backbone interact. energy: -0.005
local terms energy: -131.964621
where:
bonds (distance) C4'-P energy: -21.633
bonds (distance) P-C4' energy: -23.467
flat angles C4'-P-C4' energy: -27.228
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -42.935
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -492.387342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.387342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.717120 (E_RNA)
where:
Base-Base interactions energy: -356.924
where: short stacking energy: -136.261
Base-Backbone interact. energy: -0.003
local terms energy: -135.790620
where:
bonds (distance) C4'-P energy: -22.387
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -44.001
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: 1, replica: 10
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -560.920711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.920711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.600342 (E_RNA)
where:
Base-Base interactions energy: -401.519
where: short stacking energy: -158.217
Base-Backbone interact. energy: -0.007
local terms energy: -161.074391
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -26.265
tors. eta vs tors. theta energy: -49.366
Dist. restrs. and SS energy: 1.680 (S_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: 490
Temperature: 0.950000
Total energy: -552.602863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.602863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.069314 (E_RNA)
where:
Base-Base interactions energy: -391.613
where: short stacking energy: -146.604
Base-Backbone interact. energy: -0.003
local terms energy: -161.453505
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -32.874
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -48.486
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -540.968943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.968943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.388354 (E_RNA)
where:
Base-Base interactions energy: -386.471
where: short stacking energy: -152.485
Base-Backbone interact. energy: -0.015
local terms energy: -154.903159
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -45.785
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -540.796087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.796087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.000458 (E_RNA)
where:
Base-Base interactions energy: -388.695
where: short stacking energy: -153.385
Base-Backbone interact. energy: -0.001
local terms energy: -152.304355
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -33.673
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -48.723
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -523.073208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.073208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.332188 (E_RNA)
where:
Base-Base interactions energy: -371.905
where: short stacking energy: -150.401
Base-Backbone interact. energy: -0.004
local terms energy: -151.423668
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -46.805
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -511.484913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.534524 (E_RNA)
where:
Base-Base interactions energy: -364.815
where: short stacking energy: -138.059
Base-Backbone interact. energy: -0.680
local terms energy: -147.005863
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -41.768
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -511.829252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.829252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.090077 (E_RNA)
where:
Base-Base interactions energy: -358.958
where: short stacking energy: -132.819
Base-Backbone interact. energy: -0.824
local terms energy: -152.308626
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -491.640796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.640796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.523076 (E_RNA)
where:
Base-Base interactions energy: -353.724
where: short stacking energy: -128.176
Base-Backbone interact. energy: -0.206
local terms energy: -138.594037
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -16.377
tors. eta vs tors. theta energy: -42.341
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -512.179831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.179831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.429229 (E_RNA)
where:
Base-Base interactions energy: -366.658
where: short stacking energy: -141.025
Base-Backbone interact. energy: -0.001
local terms energy: -145.769997
where:
bonds (distance) C4'-P energy: -23.225
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -44.869
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -489.106947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.106947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.712262 (E_RNA)
where:
Base-Base interactions energy: -349.075
where: short stacking energy: -129.770
Base-Backbone interact. energy: -0.912
local terms energy: -139.725884
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -44.217
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: 1, replica: 10
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -560.308613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.308613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.464031 (E_RNA)
where:
Base-Base interactions energy: -396.103
where: short stacking energy: -161.874
Base-Backbone interact. energy: -0.001
local terms energy: -165.933010
where:
bonds (distance) C4'-P energy: -28.873
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -554.171979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.171979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.456023 (E_RNA)
where:
Base-Base interactions energy: -390.204
where: short stacking energy: -156.042
Base-Backbone interact. energy: -0.336
local terms energy: -163.915414
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -45.984
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -538.857234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.857234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.073545 (E_RNA)
where:
Base-Base interactions energy: -388.465
where: short stacking energy: -152.376
Base-Backbone interact. energy: -0.042
local terms energy: -150.566099
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -22.465
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -535.224052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.224052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.552509 (E_RNA)
where:
Base-Base interactions energy: -378.987
where: short stacking energy: -150.670
Base-Backbone interact. energy: -0.001
local terms energy: -156.564237
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -49.630
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: 8
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -526.390347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.390347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.563188 (E_RNA)
where:
Base-Base interactions energy: -378.417
where: short stacking energy: -142.621
Base-Backbone interact. energy: -0.002
local terms energy: -148.144440
where:
bonds (distance) C4'-P energy: -19.843
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -48.726
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: 2
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -522.500840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.500840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.963741 (E_RNA)
where:
Base-Base interactions energy: -381.428
where: short stacking energy: -152.747
Base-Backbone interact. energy: -0.021
local terms energy: -142.489279
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -27.417
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -16.674
tors. eta vs tors. theta energy: -47.274
Dist. restrs. and SS energy: 0.463 (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: 6
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -525.706430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.706430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.976174 (E_RNA)
where:
Base-Base interactions energy: -378.733
where: short stacking energy: -145.904
Base-Backbone interact. energy: -0.019
local terms energy: -147.223509
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -49.213
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -517.206761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.206761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.367918 (E_RNA)
where:
Base-Base interactions energy: -376.565
where: short stacking energy: -144.996
Base-Backbone interact. energy: -0.035
local terms energy: -140.767396
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -28.199
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -43.526
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -498.977191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.977191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.092766 (E_RNA)
where:
Base-Base interactions energy: -364.283
where: short stacking energy: -138.389
Base-Backbone interact. energy: -0.066
local terms energy: -134.743899
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -22.660
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -41.685
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -485.567744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.567744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.696682 (E_RNA)
where:
Base-Base interactions energy: -348.333
where: short stacking energy: -125.988
Base-Backbone interact. energy: -0.183
local terms energy: -138.586252
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -40.869
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -560.250722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.250722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.479241 (E_RNA)
where:
Base-Base interactions energy: -399.700
where: short stacking energy: -159.667
Base-Backbone interact. energy: -0.000
local terms energy: -162.329609
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -33.848
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -48.414
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -543.668114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.668114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.719647 (E_RNA)
where:
Base-Base interactions energy: -392.790
where: short stacking energy: -153.298
Base-Backbone interact. energy: -0.172
local terms energy: -150.758526
where:
bonds (distance) C4'-P energy: -22.383
bonds (distance) P-C4' energy: -30.710
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -42.426
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -540.278561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.278561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.731346 (E_RNA)
where:
Base-Base interactions energy: -384.493
where: short stacking energy: -154.065
Base-Backbone interact. energy: -0.018
local terms energy: -156.220669
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -49.315
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -534.688659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.688659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.784219 (E_RNA)
where:
Base-Base interactions energy: -383.721
where: short stacking energy: -147.850
Base-Backbone interact. energy: -0.002
local terms energy: -151.060300
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -43.508
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -525.948984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.948984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.179433 (E_RNA)
where:
Base-Base interactions energy: -377.716
where: short stacking energy: -144.460
Base-Backbone interact. energy: -0.059
local terms energy: -149.720791
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -43.657
Dist. restrs. and SS energy: 0.230 (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: 8
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -513.155055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.155055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.753908 (E_RNA)
where:
Base-Base interactions energy: -373.203
where: short stacking energy: -148.635
Base-Backbone interact. energy: -0.060
local terms energy: -140.491422
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -25.085
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -49.097
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: 6
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -510.665964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.865566 (E_RNA)
where:
Base-Base interactions energy: -384.764
where: short stacking energy: -150.737
Base-Backbone interact. energy: -0.043
local terms energy: -126.058617
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -42.671
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -503.262051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.262051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.781501 (E_RNA)
where:
Base-Base interactions energy: -363.139
where: short stacking energy: -135.613
Base-Backbone interact. energy: -0.009
local terms energy: -140.633464
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -42.418
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: 5
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -494.649041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.649041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.242662 (E_RNA)
where:
Base-Base interactions energy: -350.556
where: short stacking energy: -132.564
Base-Backbone interact. energy: -0.001
local terms energy: -144.685048
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -24.577
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -40.589
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: 10, replica: 4
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -473.663722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.663722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.184870 (E_RNA)
where:
Base-Base interactions energy: -347.150
where: short stacking energy: -132.563
Base-Backbone interact. energy: -0.033
local terms energy: -127.001511
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -18.360
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -41.909
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: 10
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -557.477502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.477502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.560037 (E_RNA)
where:
Base-Base interactions energy: -386.965
where: short stacking energy: -151.190
Base-Backbone interact. energy: 0.015
local terms energy: -171.296407
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -51.146
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -547.289991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.289991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.506860 (E_RNA)
where:
Base-Base interactions energy: -390.530
where: short stacking energy: -154.406
Base-Backbone interact. energy: -0.015
local terms energy: -156.962308
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -48.090
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: 7
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -543.675268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.675268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.107432 (E_RNA)
where:
Base-Base interactions energy: -392.151
where: short stacking energy: -153.495
Base-Backbone interact. energy: -0.054
local terms energy: -151.901928
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -25.239
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -47.996
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: 493
Temperature: 1.050000
Total energy: -543.108876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.108876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.443095 (E_RNA)
where:
Base-Base interactions energy: -378.127
where: short stacking energy: -149.971
Base-Backbone interact. energy: -0.009
local terms energy: -165.772536
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -35.344
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -47.179
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -539.440379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.440379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.597984 (E_RNA)
where:
Base-Base interactions energy: -385.679
where: short stacking energy: -147.678
Base-Backbone interact. energy: -0.073
local terms energy: -153.846154
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -47.031
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -524.318586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.318586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.453532 (E_RNA)
where:
Base-Base interactions energy: -374.049
where: short stacking energy: -146.165
Base-Backbone interact. energy: -0.011
local terms energy: -150.393439
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -42.882
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -498.611778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.611778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.890301 (E_RNA)
where:
Base-Base interactions energy: -363.898
where: short stacking energy: -136.198
Base-Backbone interact. energy: -0.003
local terms energy: -134.989609
where:
bonds (distance) C4'-P energy: -22.865
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -23.494
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -45.462
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: 5
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -496.718849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.718849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.817245 (E_RNA)
where:
Base-Base interactions energy: -368.561
where: short stacking energy: -139.135
Base-Backbone interact. energy: -0.051
local terms energy: -128.204923
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -15.874
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -43.475
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: 9
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -490.866369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.866369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.452819 (E_RNA)
where:
Base-Base interactions energy: -352.248
where: short stacking energy: -136.905
Base-Backbone interact. energy: 0.149
local terms energy: -139.353532
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -46.544
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: 4
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -481.854483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.854483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.117143 (E_RNA)
where:
Base-Base interactions energy: -358.894
where: short stacking energy: -139.590
Base-Backbone interact. energy: -0.019
local terms energy: -123.204298
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -17.743
flat angles C4'-P-C4' energy: -19.728
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -44.122
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: 1, replica: 1
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -558.616347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.616347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.911625 (E_RNA)
where:
Base-Base interactions energy: -390.817
where: short stacking energy: -145.694
Base-Backbone interact. energy: -0.041
local terms energy: -168.054507
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -33.806
flat angles C4'-P-C4' energy: -33.660
flat angles P-C4'-P energy: -26.961
tors. eta vs tors. theta energy: -49.012
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: 10
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -546.598990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.598990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.695040 (E_RNA)
where:
Base-Base interactions energy: -389.491
where: short stacking energy: -155.298
Base-Backbone interact. energy: -0.194
local terms energy: -157.009699
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -541.768389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.768389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.952148 (E_RNA)
where:
Base-Base interactions energy: -386.362
where: short stacking energy: -157.837
Base-Backbone interact. energy: -0.004
local terms energy: -155.585993
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -49.570
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: 7
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -539.224366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.224366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.666096 (E_RNA)
where:
Base-Base interactions energy: -386.468
where: short stacking energy: -154.637
Base-Backbone interact. energy: -0.157
local terms energy: -153.040440
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -51.357
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -536.539607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.539607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.134872 (E_RNA)
where:
Base-Base interactions energy: -385.383
where: short stacking energy: -154.118
Base-Backbone interact. energy: -0.014
local terms energy: -151.738677
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -519.633736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.633736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.752467 (E_RNA)
where:
Base-Base interactions energy: -373.265
where: short stacking energy: -139.151
Base-Backbone interact. energy: -0.010
local terms energy: -146.477047
where:
bonds (distance) C4'-P energy: -19.295
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -25.281
tors. eta vs tors. theta energy: -41.959
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: 8
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -502.441684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.441684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.659966 (E_RNA)
where:
Base-Base interactions energy: -366.028
where: short stacking energy: -140.459
Base-Backbone interact. energy: -0.006
local terms energy: -137.227381
where:
bonds (distance) C4'-P energy: -23.415
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -43.919
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -494.356355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.356355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.160166 (E_RNA)
where:
Base-Base interactions energy: -364.976
where: short stacking energy: -141.254
Base-Backbone interact. energy: -0.178
local terms energy: -130.006476
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -44.997
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -504.843031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.843031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.510318 (E_RNA)
where:
Base-Base interactions energy: -369.847
where: short stacking energy: -142.577
Base-Backbone interact. energy: -0.157
local terms energy: -136.107806
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -42.560
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -490.365057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.365057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.153669 (E_RNA)
where:
Base-Base interactions energy: -357.398
where: short stacking energy: -136.568
Base-Backbone interact. energy: -0.007
local terms energy: -133.748270
where:
bonds (distance) C4'-P energy: -19.051
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -25.664
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -44.335
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -551.753916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.753916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.992939 (E_RNA)
where:
Base-Base interactions energy: -394.023
where: short stacking energy: -154.897
Base-Backbone interact. energy: -0.001
local terms energy: -159.385830
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -547.474030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.474030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.829494 (E_RNA)
where:
Base-Base interactions energy: -394.682
where: short stacking energy: -154.232
Base-Backbone interact. energy: -0.000
local terms energy: -153.147287
where:
bonds (distance) C4'-P energy: -20.032
bonds (distance) P-C4' energy: -24.954
flat angles C4'-P-C4' energy: -35.125
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -48.812
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -544.473667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.473667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.809662 (E_RNA)
where:
Base-Base interactions energy: -378.869
where: short stacking energy: -147.870
Base-Backbone interact. energy: 0.002
local terms energy: -165.942435
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -32.922
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -48.567
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -536.121804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.121804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.555207 (E_RNA)
where:
Base-Base interactions energy: -379.407
where: short stacking energy: -149.177
Base-Backbone interact. energy: -0.018
local terms energy: -157.130403
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -529.111950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.111950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.516337 (E_RNA)
where:
Base-Base interactions energy: -379.882
where: short stacking energy: -143.100
Base-Backbone interact. energy: -0.001
local terms energy: -149.634089
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -29.725
flat angles P-C4'-P energy: -25.772
tors. eta vs tors. theta energy: -49.005
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: 8
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -516.961659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.961659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.316951 (E_RNA)
where:
Base-Base interactions energy: -372.289
where: short stacking energy: -143.642
Base-Backbone interact. energy: -0.003
local terms energy: -145.024402
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -43.978
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -511.885524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.885524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.102797 (E_RNA)
where:
Base-Base interactions energy: -387.880
where: short stacking energy: -149.353
Base-Backbone interact. energy: -0.202
local terms energy: -125.020798
where:
bonds (distance) C4'-P energy: -13.363
bonds (distance) P-C4' energy: -24.309
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -496.616892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.616892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.100286 (E_RNA)
where:
Base-Base interactions energy: -363.228
where: short stacking energy: -137.764
Base-Backbone interact. energy: -0.509
local terms energy: -133.789869
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -22.649
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -44.021
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -496.353852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.353852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.932642 (E_RNA)
where:
Base-Base interactions energy: -366.242
where: short stacking energy: -145.435
Base-Backbone interact. energy: -0.011
local terms energy: -130.718131
where:
bonds (distance) C4'-P energy: -18.004
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -43.948
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -482.976966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.976966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.323862 (E_RNA)
where:
Base-Base interactions energy: -342.115
where: short stacking energy: -121.397
Base-Backbone interact. energy: -0.234
local terms energy: -142.660637
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -41.617
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -566.957545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.957545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.332849 (E_RNA)
where:
Base-Base interactions energy: -408.678
where: short stacking energy: -161.646
Base-Backbone interact. energy: -0.003
local terms energy: -158.719147
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -47.575
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -551.525129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.525129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.977269 (E_RNA)
where:
Base-Base interactions energy: -396.336
where: short stacking energy: -155.700
Base-Backbone interact. energy: -0.004
local terms energy: -156.636748
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -34.799
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -550.540691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.540691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.721883 (E_RNA)
where:
Base-Base interactions energy: -390.376
where: short stacking energy: -152.977
Base-Backbone interact. energy: -0.088
local terms energy: -160.257636
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -50.331
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: 10
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -534.342354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.342354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.695667 (E_RNA)
where:
Base-Base interactions energy: -376.273
where: short stacking energy: -141.264
Base-Backbone interact. energy: -0.006
local terms energy: -159.053707
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -520.995354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.995354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.316316 (E_RNA)
where:
Base-Base interactions energy: -377.819
where: short stacking energy: -143.610
Base-Backbone interact. energy: -0.036
local terms energy: -143.461603
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -46.607
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -526.086104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.086104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.792909 (E_RNA)
where:
Base-Base interactions energy: -380.577
where: short stacking energy: -147.815
Base-Backbone interact. energy: -0.043
local terms energy: -146.172890
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -25.596
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -505.288295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.288295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.798531 (E_RNA)
where:
Base-Base interactions energy: -363.464
where: short stacking energy: -141.391
Base-Backbone interact. energy: -0.269
local terms energy: -143.634264
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -43.719
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -502.139767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.381490 (E_RNA)
where:
Base-Base interactions energy: -358.637
where: short stacking energy: -131.157
Base-Backbone interact. energy: -0.005
local terms energy: -144.005186
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -44.759
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -489.262793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.262793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.701779 (E_RNA)
where:
Base-Base interactions energy: -357.425
where: short stacking energy: -136.678
Base-Backbone interact. energy: -0.240
local terms energy: -132.036751
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -21.297
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -42.264
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -478.192145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.192145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.263031 (E_RNA)
where:
Base-Base interactions energy: -350.609
where: short stacking energy: -124.303
Base-Backbone interact. energy: -0.439
local terms energy: -127.215063
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -11.882
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -42.564
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)
out arg RESULTS//1/HIF1A-1294007a_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 1
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -565.990549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.990549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.112158 (E_RNA)
where:
Base-Base interactions energy: -402.181
where: short stacking energy: -160.491
Base-Backbone interact. energy: -0.017
local terms energy: -164.367103
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -50.697
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -551.372565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.372565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.917033 (E_RNA)
where:
Base-Base interactions energy: -388.394
where: short stacking energy: -154.508
Base-Backbone interact. energy: -0.001
local terms energy: -163.521715
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -48.524
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -539.632373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.632373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.194993 (E_RNA)
where:
Base-Base interactions energy: -380.718
where: short stacking energy: -141.383
Base-Backbone interact. energy: -0.014
local terms energy: -159.904651
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -26.845
tors. eta vs tors. theta energy: -47.505
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -548.024899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.024899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.436247 (E_RNA)
where:
Base-Base interactions energy: -389.273
where: short stacking energy: -150.908
Base-Backbone interact. energy: -0.063
local terms energy: -159.099942
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -47.106
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: 497
Temperature: 1.100000
Total energy: -534.793371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.793371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.936669 (E_RNA)
where:
Base-Base interactions energy: -385.386
where: short stacking energy: -151.577
Base-Backbone interact. energy: -0.087
local terms energy: -149.463741
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -44.294
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: 6, replica: 9
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -512.436921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.436921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.646444 (E_RNA)
where:
Base-Base interactions energy: -377.026
where: short stacking energy: -142.735
Base-Backbone interact. energy: -0.037
local terms energy: -135.912463
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -23.000
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -45.590
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -517.600778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.600778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.296986 (E_RNA)
where:
Base-Base interactions energy: -372.167
where: short stacking energy: -149.847
Base-Backbone interact. energy: -0.358
local terms energy: -145.771314
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -45.085
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -506.069597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.069597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.352682 (E_RNA)
where:
Base-Base interactions energy: -365.914
where: short stacking energy: -143.834
Base-Backbone interact. energy: -1.274
local terms energy: -139.216113
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -46.612
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -488.218578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.218578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.670889 (E_RNA)
where:
Base-Base interactions energy: -348.027
where: short stacking energy: -134.046
Base-Backbone interact. energy: -0.001
local terms energy: -140.642675
where:
bonds (distance) C4'-P energy: -18.575
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -42.913
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: 5
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -478.717891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.717891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.705430 (E_RNA)
where:
Base-Base interactions energy: -338.881
where: short stacking energy: -127.614
Base-Backbone interact. energy: -0.009
local terms energy: -142.156082
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -24.723
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -15.960
tors. eta vs tors. theta energy: -44.095
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 3
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -560.627119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.627119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.913988 (E_RNA)
where:
Base-Base interactions energy: -407.287
where: short stacking energy: -158.416
Base-Backbone interact. energy: -0.004
local terms energy: -153.622920
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -51.250
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: 1
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -547.850142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.299924 (E_RNA)
where:
Base-Base interactions energy: -386.544
where: short stacking energy: -151.985
Base-Backbone interact. energy: -0.001
local terms energy: -163.410880
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -26.155
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -559.537649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.537649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.707570 (E_RNA)
where:
Base-Base interactions energy: -401.350
where: short stacking energy: -161.643
Base-Backbone interact. energy: -0.014
local terms energy: -158.494632
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -51.215
Dist. restrs. and SS energy: 0.170 (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: 2
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -530.315874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.315874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.411776 (E_RNA)
where:
Base-Base interactions energy: -376.533
where: short stacking energy: -143.872
Base-Backbone interact. energy: -0.009
local terms energy: -155.301013
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -42.229
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -528.732477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.732477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.884120 (E_RNA)
where:
Base-Base interactions energy: -377.426
where: short stacking energy: -149.711
Base-Backbone interact. energy: -0.056
local terms energy: -151.402229
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -17.434
tors. eta vs tors. theta energy: -48.245
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -514.771062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.771062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.099293 (E_RNA)
where:
Base-Base interactions energy: -364.473
where: short stacking energy: -139.397
Base-Backbone interact. energy: -0.067
local terms energy: -150.559038
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -515.840722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.840722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.190430 (E_RNA)
where:
Base-Base interactions energy: -373.372
where: short stacking energy: -143.374
Base-Backbone interact. energy: -0.290
local terms energy: -143.065406
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -45.112
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -505.153484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.153484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.586701 (E_RNA)
where:
Base-Base interactions energy: -367.295
where: short stacking energy: -137.802
Base-Backbone interact. energy: -0.054
local terms energy: -138.237975
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -43.332
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -487.293382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.293382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.552089 (E_RNA)
where:
Base-Base interactions energy: -359.157
where: short stacking energy: -140.896
Base-Backbone interact. energy: -0.090
local terms energy: -129.245286
where:
bonds (distance) C4'-P energy: -14.567
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -41.097
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -488.542911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.542911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.895037 (E_RNA)
where:
Base-Base interactions energy: -361.293
where: short stacking energy: -142.802
Base-Backbone interact. energy: -0.291
local terms energy: -127.310713
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -21.047
flat angles C4'-P-C4' energy: -25.593
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -40.470
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)